 Entering Gaussian System, Link 0=g09
 Input=ala_RS_Trans_Neu_CuCl_H2O.com
 Output=ala_RS_Trans_Neu_CuCl_H2O.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe "/gpfs/scratch/acf6/Gau-12740.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe PID=     12741.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
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 Warning -- This program may not be used in any manner that
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                19-May-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=
 PCM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Wed May 19 17:14:58 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l101.exe)
 -----------------------------
 Alanine_RS_Trans_Neu_CuCl_H2O
 -----------------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -2.07458  -1.53203   0.32127 
 C                    -2.69669  -0.34215   1.03192 
 C                    -3.82975   0.24579   0.19286 
 H                    -3.45231   0.62658  -0.74954 
 H                    -4.28753   1.05869   0.74596 
 H                    -4.59298  -0.49561  -0.00656 
 N                    -1.66634   0.67617   1.25665 
 H                    -3.08784  -0.69121   1.98192 
 H                    -1.264     0.56112   2.17581 
 H                    -2.09602   1.58717   1.24717 
 O                    -2.75136  -2.65892   0.32727 
 H                    -3.55414  -2.60946   0.84371 
 O                    -1.01891  -1.47196  -0.25793 
 H                     4.1203   -0.36852  -1.73918 
 C                     3.82221  -0.81557  -0.79506 
 O                     1.07518  -0.29017   1.49214 
 H                     1.80749   1.07851  -1.63973 
 H                     3.42838  -1.80741  -0.98747 
 H                     4.7198   -0.90377  -0.19135 
 C                     2.24565  -0.41185   1.19338 
 H                     1.4641   -0.51266  -1.60046 
 N                     1.63265   0.30665  -1.01774 
 C                     2.77731   0.08062  -0.14521 
 H                     3.95803  -1.01257   1.72401 
 O                     3.06344  -0.93761   2.05934 
 H                     3.22606   1.04478   0.09116 
 O                     0.85449   2.61084   0.90844 
 O                     0.74381  -2.1677   -2.31046 
 H                     0.9515   -2.88852  -2.89792 
 H                     0.12013  -2.49831  -1.6631 
 Cu                   -0.06969   0.6557   -0.00945 
 Cl                   -1.05103   1.86354  -1.73931 
 H                     0.888     2.83778   1.83942 
 H                     0.57725   3.39353   0.45077 
 
 Add virtual bond connecting atoms O28        and H21        Dist= 3.67D+00.
 Add virtual bond connecting atoms H30        and O13        Dist= 3.93D+00.
 Add virtual bond connecting atoms Cu31       and O27        Dist= 4.44D+00.
 The following ModRedundant input section has been read:
 
 NAtoms=     34 NQM=       34 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          14           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  14.0030740   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           2           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.4037610   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   7.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          16           1          16           1          12          16           1           1           1          12
 AtmWgt=  15.9949146   1.0078250  15.9949146   1.0078250  12.0000000  15.9949146   1.0078250   1.0078250   1.0078250  12.0000000
 NucSpn=           0           1           0           1           0           0           1           1           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000
 AtZNuc=   8.0000000   1.0000000   8.0000000   1.0000000   6.0000000   8.0000000   1.0000000   1.0000000   1.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=           1          14          12           1          16           1          16          16           1           1
 AtmWgt=   1.0078250  14.0030740  12.0000000   1.0078250  15.9949146   1.0078250  15.9949146  15.9949146   1.0078250   1.0078250
 NucSpn=           1           2           0           1           0           1           0           0           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   0.4037610   0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   2.7928460
 AtZNuc=   1.0000000   7.0000000   6.0000000   1.0000000   8.0000000   1.0000000   8.0000000   8.0000000   1.0000000   1.0000000

  Atom        31          32          33          34
 IAtWgt=          63          35           1           1
 AtmWgt=  62.9295992  34.9688527   1.0078250   1.0078250
 NucSpn=           3           3           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=  -22.0000000  -8.1650000   0.0000000   0.0000000
 NMagM=    2.2233000   0.8218740   2.7928460   2.7928460
 AtZNuc=  29.0000000  17.0000000   1.0000000   1.0000000
 Leave Link  101 at Wed May 19 17:14:58 2021, MaxMem=  4294967296 cpu:         3.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5192         calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.3145         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.2056         calculate D2E/DX2 analytically  !
 ! R4    R(2,3)                  1.5276         calculate D2E/DX2 analytically  !
 ! R5    R(2,7)                  1.466          calculate D2E/DX2 analytically  !
 ! R6    R(2,8)                  1.085          calculate D2E/DX2 analytically  !
 ! R7    R(3,4)                  1.0842         calculate D2E/DX2 analytically  !
 ! R8    R(3,5)                  1.0846         calculate D2E/DX2 analytically  !
 ! R9    R(3,6)                  1.0826         calculate D2E/DX2 analytically  !
 ! R10   R(7,9)                  1.0099         calculate D2E/DX2 analytically  !
 ! R11   R(7,10)                 1.0073         calculate D2E/DX2 analytically  !
 ! R12   R(7,31)                 2.0378         calculate D2E/DX2 analytically  !
 ! R13   R(11,12)                0.9558         calculate D2E/DX2 analytically  !
 ! R14   R(13,30)                2.0797         calculate D2E/DX2 analytically  !
 ! R15   R(14,15)                1.0863         calculate D2E/DX2 analytically  !
 ! R16   R(15,18)                1.0844         calculate D2E/DX2 analytically  !
 ! R17   R(15,19)                1.0853         calculate D2E/DX2 analytically  !
 ! R18   R(15,23)                1.5223         calculate D2E/DX2 analytically  !
 ! R19   R(16,20)                1.2141         calculate D2E/DX2 analytically  !
 ! R20   R(17,22)                1.0066         calculate D2E/DX2 analytically  !
 ! R21   R(20,23)                1.5222         calculate D2E/DX2 analytically  !
 ! R22   R(20,25)                1.302          calculate D2E/DX2 analytically  !
 ! R23   R(21,22)                1.0194         calculate D2E/DX2 analytically  !
 ! R24   R(21,28)                1.9396         calculate D2E/DX2 analytically  !
 ! R25   R(22,23)                1.4569         calculate D2E/DX2 analytically  !
 ! R26   R(22,31)                2.0091         calculate D2E/DX2 analytically  !
 ! R27   R(23,26)                1.0894         calculate D2E/DX2 analytically  !
 ! R28   R(24,25)                0.9583         calculate D2E/DX2 analytically  !
 ! R29   R(27,31)                2.3493         calculate D2E/DX2 analytically  !
 ! R30   R(27,33)                0.9588         calculate D2E/DX2 analytically  !
 ! R31   R(27,34)                0.9481         calculate D2E/DX2 analytically  !
 ! R32   R(28,29)                0.9528         calculate D2E/DX2 analytically  !
 ! R33   R(28,30)                0.9578         calculate D2E/DX2 analytically  !
 ! R34   R(31,32)                2.3269         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             117.2887         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             122.9756         calculate D2E/DX2 analytically  !
 ! A3    A(11,1,13)            119.718          calculate D2E/DX2 analytically  !
 ! A4    A(1,2,3)              110.3807         calculate D2E/DX2 analytically  !
 ! A5    A(1,2,7)              109.1449         calculate D2E/DX2 analytically  !
 ! A6    A(1,2,8)              107.7719         calculate D2E/DX2 analytically  !
 ! A7    A(3,2,7)              109.765          calculate D2E/DX2 analytically  !
 ! A8    A(3,2,8)              109.7147         calculate D2E/DX2 analytically  !
 ! A9    A(7,2,8)              110.0361         calculate D2E/DX2 analytically  !
 ! A10   A(2,3,4)              110.7552         calculate D2E/DX2 analytically  !
 ! A11   A(2,3,5)              108.7495         calculate D2E/DX2 analytically  !
 ! A12   A(2,3,6)              111.1327         calculate D2E/DX2 analytically  !
 ! A13   A(4,3,5)              109.0843         calculate D2E/DX2 analytically  !
 ! A14   A(4,3,6)              109.0164         calculate D2E/DX2 analytically  !
 ! A15   A(5,3,6)              108.0397         calculate D2E/DX2 analytically  !
 ! A16   A(2,7,9)              109.8998         calculate D2E/DX2 analytically  !
 ! A17   A(2,7,10)             109.0852         calculate D2E/DX2 analytically  !
 ! A18   A(2,7,31)             116.6449         calculate D2E/DX2 analytically  !
 ! A19   A(9,7,10)             106.3516         calculate D2E/DX2 analytically  !
 ! A20   A(9,7,31)             104.6066         calculate D2E/DX2 analytically  !
 ! A21   A(10,7,31)            109.7226         calculate D2E/DX2 analytically  !
 ! A22   A(1,11,12)            112.9875         calculate D2E/DX2 analytically  !
 ! A23   A(1,13,30)            141.2205         calculate D2E/DX2 analytically  !
 ! A24   A(14,15,18)           108.7756         calculate D2E/DX2 analytically  !
 ! A25   A(14,15,19)           106.8553         calculate D2E/DX2 analytically  !
 ! A26   A(14,15,23)           108.488          calculate D2E/DX2 analytically  !
 ! A27   A(18,15,19)           108.949          calculate D2E/DX2 analytically  !
 ! A28   A(18,15,23)           111.4029         calculate D2E/DX2 analytically  !
 ! A29   A(19,15,23)           112.2139         calculate D2E/DX2 analytically  !
 ! A30   A(16,20,23)           121.3784         calculate D2E/DX2 analytically  !
 ! A31   A(16,20,25)           118.8387         calculate D2E/DX2 analytically  !
 ! A32   A(23,20,25)           119.7472         calculate D2E/DX2 analytically  !
 ! A33   A(22,21,28)           163.023          calculate D2E/DX2 analytically  !
 ! A34   A(17,22,21)           106.9648         calculate D2E/DX2 analytically  !
 ! A35   A(17,22,23)           110.6445         calculate D2E/DX2 analytically  !
 ! A36   A(17,22,31)           108.9092         calculate D2E/DX2 analytically  !
 ! A37   A(21,22,23)           110.3375         calculate D2E/DX2 analytically  !
 ! A38   A(21,22,31)           106.6424         calculate D2E/DX2 analytically  !
 ! A39   A(23,22,31)           113.0853         calculate D2E/DX2 analytically  !
 ! A40   A(15,23,20)           115.1315         calculate D2E/DX2 analytically  !
 ! A41   A(15,23,22)           112.0219         calculate D2E/DX2 analytically  !
 ! A42   A(15,23,26)           109.323          calculate D2E/DX2 analytically  !
 ! A43   A(20,23,22)           107.6044         calculate D2E/DX2 analytically  !
 ! A44   A(20,23,26)           103.8516         calculate D2E/DX2 analytically  !
 ! A45   A(22,23,26)           108.4368         calculate D2E/DX2 analytically  !
 ! A46   A(20,25,24)           112.6559         calculate D2E/DX2 analytically  !
 ! A47   A(31,27,33)           126.1629         calculate D2E/DX2 analytically  !
 ! A48   A(31,27,34)           112.5438         calculate D2E/DX2 analytically  !
 ! A49   A(33,27,34)           106.47           calculate D2E/DX2 analytically  !
 ! A50   A(21,28,29)           142.212          calculate D2E/DX2 analytically  !
 ! A51   A(21,28,30)           106.7947         calculate D2E/DX2 analytically  !
 ! A52   A(29,28,30)           107.3091         calculate D2E/DX2 analytically  !
 ! A53   A(13,30,28)           130.0121         calculate D2E/DX2 analytically  !
 ! A54   A(7,31,27)             93.2741         calculate D2E/DX2 analytically  !
 ! A55   A(7,31,32)             97.2523         calculate D2E/DX2 analytically  !
 ! A56   A(22,31,27)            90.4205         calculate D2E/DX2 analytically  !
 ! A57   A(22,31,32)            94.2686         calculate D2E/DX2 analytically  !
 ! A58   A(27,31,32)            91.3967         calculate D2E/DX2 analytically  !
 ! A59   L(7,31,22,27,-1)      183.6946         calculate D2E/DX2 analytically  !
 ! A60   L(7,31,22,27,-2)      168.3728         calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)           -75.464          calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)           163.8161         calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,8)            44.3362         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)           102.9983         calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)           -17.7216         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,8)          -137.2015         calculate D2E/DX2 analytically  !
 ! D7    D(2,1,11,12)           -3.8809         calculate D2E/DX2 analytically  !
 ! D8    D(13,1,11,12)         177.6045         calculate D2E/DX2 analytically  !
 ! D9    D(2,1,13,30)         -163.0408         calculate D2E/DX2 analytically  !
 ! D10   D(11,1,13,30)          15.3857         calculate D2E/DX2 analytically  !
 ! D11   D(1,2,3,4)            -63.0338         calculate D2E/DX2 analytically  !
 ! D12   D(1,2,3,5)            177.1061         calculate D2E/DX2 analytically  !
 ! D13   D(1,2,3,6)             58.3023         calculate D2E/DX2 analytically  !
 ! D14   D(7,2,3,4)             57.3146         calculate D2E/DX2 analytically  !
 ! D15   D(7,2,3,5)            -62.5455         calculate D2E/DX2 analytically  !
 ! D16   D(7,2,3,6)            178.6507         calculate D2E/DX2 analytically  !
 ! D17   D(8,2,3,4)            178.345          calculate D2E/DX2 analytically  !
 ! D18   D(8,2,3,5)             58.485          calculate D2E/DX2 analytically  !
 ! D19   D(8,2,3,6)            -60.3188         calculate D2E/DX2 analytically  !
 ! D20   D(1,2,7,9)            -93.9865         calculate D2E/DX2 analytically  !
 ! D21   D(1,2,7,10)           149.7775         calculate D2E/DX2 analytically  !
 ! D22   D(1,2,7,31)            24.8092         calculate D2E/DX2 analytically  !
 ! D23   D(3,2,7,9)            144.9179         calculate D2E/DX2 analytically  !
 ! D24   D(3,2,7,10)            28.6819         calculate D2E/DX2 analytically  !
 ! D25   D(3,2,7,31)           -96.2864         calculate D2E/DX2 analytically  !
 ! D26   D(8,2,7,9)             24.0814         calculate D2E/DX2 analytically  !
 ! D27   D(8,2,7,10)           -92.1546         calculate D2E/DX2 analytically  !
 ! D28   D(8,2,7,31)           142.8771         calculate D2E/DX2 analytically  !
 ! D29   D(2,7,31,27)          174.9345         calculate D2E/DX2 analytically  !
 ! D30   D(2,7,31,32)           83.107          calculate D2E/DX2 analytically  !
 ! D31   D(9,7,31,27)          -63.4448         calculate D2E/DX2 analytically  !
 ! D32   D(9,7,31,32)         -155.2723         calculate D2E/DX2 analytically  !
 ! D33   D(10,7,31,27)          50.2891         calculate D2E/DX2 analytically  !
 ! D34   D(10,7,31,32)         -41.5384         calculate D2E/DX2 analytically  !
 ! D35   D(1,13,30,28)         148.925          calculate D2E/DX2 analytically  !
 ! D36   D(14,15,23,20)        179.6861         calculate D2E/DX2 analytically  !
 ! D37   D(14,15,23,22)         56.3124         calculate D2E/DX2 analytically  !
 ! D38   D(14,15,23,26)        -63.9088         calculate D2E/DX2 analytically  !
 ! D39   D(18,15,23,20)         59.9787         calculate D2E/DX2 analytically  !
 ! D40   D(18,15,23,22)        -63.395          calculate D2E/DX2 analytically  !
 ! D41   D(18,15,23,26)        176.3838         calculate D2E/DX2 analytically  !
 ! D42   D(19,15,23,20)        -62.4877         calculate D2E/DX2 analytically  !
 ! D43   D(19,15,23,22)        174.1386         calculate D2E/DX2 analytically  !
 ! D44   D(19,15,23,26)         53.9174         calculate D2E/DX2 analytically  !
 ! D45   D(16,20,23,15)       -141.4715         calculate D2E/DX2 analytically  !
 ! D46   D(16,20,23,22)        -15.7839         calculate D2E/DX2 analytically  !
 ! D47   D(16,20,23,26)         99.0492         calculate D2E/DX2 analytically  !
 ! D48   D(25,20,23,15)         40.728          calculate D2E/DX2 analytically  !
 ! D49   D(25,20,23,22)        166.4156         calculate D2E/DX2 analytically  !
 ! D50   D(25,20,23,26)        -78.7513         calculate D2E/DX2 analytically  !
 ! D51   D(16,20,25,24)        178.4791         calculate D2E/DX2 analytically  !
 ! D52   D(23,20,25,24)         -3.6645         calculate D2E/DX2 analytically  !
 ! D53   D(28,21,22,17)       -139.8753         calculate D2E/DX2 analytically  !
 ! D54   D(28,21,22,23)         99.7145         calculate D2E/DX2 analytically  !
 ! D55   D(28,21,22,31)        -23.4639         calculate D2E/DX2 analytically  !
 ! D56   D(22,21,28,29)       -160.4172         calculate D2E/DX2 analytically  !
 ! D57   D(22,21,28,30)         -6.7194         calculate D2E/DX2 analytically  !
 ! D58   D(17,22,23,15)        -85.7834         calculate D2E/DX2 analytically  !
 ! D59   D(17,22,23,20)        146.7016         calculate D2E/DX2 analytically  !
 ! D60   D(17,22,23,26)         34.9527         calculate D2E/DX2 analytically  !
 ! D61   D(21,22,23,15)         32.3929         calculate D2E/DX2 analytically  !
 ! D62   D(21,22,23,20)        -95.1222         calculate D2E/DX2 analytically  !
 ! D63   D(21,22,23,26)        153.1289         calculate D2E/DX2 analytically  !
 ! D64   D(31,22,23,15)        151.7342         calculate D2E/DX2 analytically  !
 ! D65   D(31,22,23,20)         24.2192         calculate D2E/DX2 analytically  !
 ! D66   D(31,22,23,26)        -87.5297         calculate D2E/DX2 analytically  !
 ! D67   D(17,22,31,27)        -60.3885         calculate D2E/DX2 analytically  !
 ! D68   D(17,22,31,32)         31.0435         calculate D2E/DX2 analytically  !
 ! D69   D(21,22,31,27)       -175.4955         calculate D2E/DX2 analytically  !
 ! D70   D(21,22,31,32)        -84.0635         calculate D2E/DX2 analytically  !
 ! D71   D(23,22,31,27)         63.0561         calculate D2E/DX2 analytically  !
 ! D72   D(23,22,31,32)        154.4881         calculate D2E/DX2 analytically  !
 ! D73   D(33,27,31,7)          40.6036         calculate D2E/DX2 analytically  !
 ! D74   D(33,27,31,22)       -127.7692         calculate D2E/DX2 analytically  !
 ! D75   D(33,27,31,32)        137.9505         calculate D2E/DX2 analytically  !
 ! D76   D(34,27,31,7)         -92.5239         calculate D2E/DX2 analytically  !
 ! D77   D(34,27,31,22)         99.1033         calculate D2E/DX2 analytically  !
 ! D78   D(34,27,31,32)          4.8231         calculate D2E/DX2 analytically  !
 ! D79   D(21,28,30,13)         27.429          calculate D2E/DX2 analytically  !
 ! D80   D(29,28,30,13)       -169.0933         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    184 maximum allowed number of steps=    204.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed May 19 17:14:58 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.074577   -1.532033    0.321265
      2          6           0       -2.696691   -0.342153    1.031923
      3          6           0       -3.829754    0.245789    0.192858
      4          1           0       -3.452308    0.626578   -0.749544
      5          1           0       -4.287527    1.058691    0.745957
      6          1           0       -4.592983   -0.495607   -0.006561
      7          7           0       -1.666338    0.676174    1.256645
      8          1           0       -3.087837   -0.691206    1.981923
      9          1           0       -1.264001    0.561124    2.175810
     10          1           0       -2.096024    1.587172    1.247166
     11          8           0       -2.751355   -2.658917    0.327273
     12          1           0       -3.554140   -2.609463    0.843710
     13          8           0       -1.018907   -1.471957   -0.257926
     14          1           0        4.120298   -0.368519   -1.739182
     15          6           0        3.822212   -0.815565   -0.795063
     16          8           0        1.075180   -0.290168    1.492138
     17          1           0        1.807492    1.078508   -1.639731
     18          1           0        3.428377   -1.807407   -0.987466
     19          1           0        4.719797   -0.903774   -0.191349
     20          6           0        2.245654   -0.411848    1.193381
     21          1           0        1.464095   -0.512657   -1.600462
     22          7           0        1.632654    0.306651   -1.017740
     23          6           0        2.777305    0.080616   -0.145205
     24          1           0        3.958031   -1.012568    1.724007
     25          8           0        3.063435   -0.937610    2.059345
     26          1           0        3.226064    1.044776    0.091156
     27          8           0        0.854494    2.610836    0.908438
     28          8           0        0.743807   -2.167698   -2.310460
     29          1           0        0.951496   -2.888519   -2.897916
     30          1           0        0.120128   -2.498311   -1.663096
     31         29           0       -0.069693    0.655695   -0.009451
     32         17           0       -1.051027    1.863542   -1.739311
     33          1           0        0.887997    2.837780    1.839419
     34          1           0        0.577250    3.393532    0.450773
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.519169   0.000000
     3  C    2.501557   1.527592   0.000000
     4  H    2.775676   2.164029   1.084245   0.000000
     5  H    3.433564   2.138902   1.084566   1.766589   0.000000
     6  H    2.742994   2.167469   1.082568   1.764217   1.753690
     7  N    2.432647   1.465987   2.448927   2.686437   2.697731
     8  H    2.119309   1.085050   2.151547   3.054555   2.455404
     9  H    2.911645   2.043768   3.258009   3.653857   3.381385
    10  H    3.253797   2.032099   2.432425   2.597903   2.309370
    11  O    1.314508   2.422172   3.101343   3.527796   4.044222
    12  H    1.903395   2.431324   2.941434   3.608433   3.742027
    13  O    1.205616   2.398985   3.324864   3.250689   4.253920
    14  H    6.631416   7.358740   8.204479   7.701556   8.882813
    15  C    6.044141   6.786611   7.788135   7.416231   8.464954
    16  O    3.582477   3.800199   5.102328   5.134560   5.579860
    17  H    5.072562   5.426203   5.985845   5.353706   6.545316
    18  H    5.663136   6.613725   7.634739   7.302377   8.411566
    19  H    6.842587   7.537646   8.635041   8.332878   9.266159
    20  C    4.547504   4.945473   6.192263   6.109014   6.711567
    21  H    4.153837   4.926526   5.640574   5.117904   6.407493
    22  N    4.349397   4.833766   5.595280   5.102070   6.222920
    23  C    5.134101   5.615069   6.617764   6.282625   7.187674
    24  H    6.215295   6.724118   8.036011   7.982379   8.557799
    25  O    5.456503   5.881260   7.238802   7.265772   7.729609
    26  H    5.898279   6.155294   7.101640   6.744058   7.542082
    27  O    5.107601   4.620206   5.296006   5.023418   5.373633
    28  O    3.908111   5.132364   5.745344   5.277482   6.713091
    29  H    4.621720   5.936066   6.499009   6.030332   7.503708
    30  H    3.112573   4.454954   5.155213   4.833405   6.154935
    31  Cu   2.985814   2.996878   3.787745   3.462755   4.303855
    32  Cl   4.101653   3.905514   3.751230   2.876781   4.159240
    33  H    5.493351   4.859425   5.629099   5.516375   5.580938
    34  H    5.595547   5.001177   5.421853   5.033302   5.404135
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.396176   0.000000
     8  H    2.501558   2.101527   0.000000
     9  H    4.118440   1.009939   2.220878   0.000000
    10  H    3.484911   1.007292   2.591248   1.614750   0.000000
    11  O    2.860585   3.628199   2.592870   3.999747   4.393738
    12  H    2.504105   3.811787   2.278745   4.131809   4.461012
    13  O    3.713551   2.706946   3.147533   3.180654   3.575437
    14  H    8.884784   6.599357   8.118372   6.721761   7.168379
    15  C    8.458109   6.046402   7.448214   6.049043   6.705920
    16  O    5.866547   2.916367   4.210871   2.581448   3.693366
    17  H    6.790520   4.540745   6.341334   4.925455   4.881634
    18  H    8.186893   6.095927   7.247360   6.134710   6.858262
    19  H    9.323552   6.736144   8.107246   6.599637   7.397943
    20  C    6.943618   4.060970   5.398700   3.772204   4.780078
    21  H    6.263306   4.401817   5.795295   4.780768   5.019234
    22  N    6.358039   4.024018   5.681261   4.319043   4.546710
    23  C    7.394079   4.697429   6.286515   4.685099   5.287508
    24  H    8.739677   5.890993   7.057907   5.472682   6.605877
    25  O    7.942548   5.061559   6.156692   4.581099   5.801222
    26  H    7.969933   5.042800   6.815716   4.973971   5.473132
    27  O    6.337367   3.196679   5.253363   3.208671   3.141366
    28  O    6.048567   5.159520   5.940208   5.621777   5.900881
    29  H    6.695312   6.067987   6.705015   6.523125   6.819156
    30  H    5.382225   4.668373   5.181007   5.100309   5.483806
    31  Cu   4.667511   2.037816   3.858615   2.492124   2.559835
    32  Cl   4.594938   3.280884   4.952062   4.131564   3.176074
    33  H    6.675347   3.396586   5.318017   3.150780   3.289250
    34  H    6.485820   3.614851   5.697576   3.793217   3.323187
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.955833   0.000000
    13  O    2.180071   2.989135   0.000000
    14  H    7.532315   8.401795   5.461055   0.000000
    15  C    6.918769   7.766223   4.914855   1.086308   0.000000
    16  O    4.648683   5.218256   2.973979   4.440756   3.612965
    17  H    6.214542   6.965322   4.050036   2.729991   2.891379
    18  H    6.375162   7.263060   4.519191   1.764718   1.084378
    19  H    7.692048   8.511096   5.767147   1.744042   1.085316
    20  C    5.547032   6.212036   3.726591   3.480818   2.569520
    21  H    5.108093   5.962655   2.981268   2.663725   2.510206
    22  N    5.461061   6.234705   3.282002   2.676697   2.470449
    23  C    6.188244   6.949941   4.102976   2.132162   1.522264
    24  H    7.048205   7.730311   5.376710   3.526302   2.530409
    25  O    6.306723   6.932904   4.724488   3.983671   2.956059
    26  H    7.035811   7.738925   4.947280   2.479354   2.145145
    27  O    6.411723   6.833137   4.641038   5.152856   4.842467
    28  O    4.406256   5.349420   2.793584   3.868345   3.687990
    29  H    4.915859   5.863309   3.585901   4.211220   4.118269
    30  H    3.497539   4.449346   2.079737   4.532457   4.158190
    31  Cu   4.276838   4.850826   2.343000   4.647258   4.234232
    32  Cl   5.254952   5.739804   3.649806   5.632468   5.640716
    33  H    6.763516   7.099047   5.158389   5.790899   5.375597
    34  H    6.908473   7.297858   5.169425   5.612675   5.458790
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.495448   0.000000
    18  H    3.740052   3.373607   0.000000
    19  H    4.061265   3.809038   1.765820   0.000000
    20  C    1.214113   3.231048   2.846491   2.877647   0.000000
    21  H    3.124889   1.628272   2.431161   3.569057   2.902853
    22  N    2.639405   1.006581   2.773946   3.417382   2.404385
    23  C    2.390733   2.042042   2.167471   2.178171   1.522165
    24  H    2.981016   4.506900   2.874785   2.064149   1.890678
    25  O    2.166579   4.396054   3.189481   2.794692   1.301954
    26  H    2.893290   2.238181   3.056027   2.471415   2.073127
    27  O    2.967361   3.122403   5.453457   5.338781   3.339631
    28  O    4.253784   3.481258   3.014472   4.679384   4.197077
    29  H    5.102872   4.248889   3.309617   5.046267   4.954539
    30  H    3.967811   3.954918   3.446496   5.085818   4.126821
    31  Cu   2.111909   2.521985   4.388608   5.040262   2.819093
    32  Cl   4.427357   2.966029   5.840051   6.584575   4.964493
    33  H    3.152729   4.005620   6.001881   5.727647   3.580598
    34  H    3.860314   3.353064   6.103050   6.003320   4.220895
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.019433   0.000000
    23  C    2.047991   1.456927   0.000000
    24  H    4.185896   3.829477   2.466398   0.000000
    25  O    4.016548   3.614384   2.445137   0.958317   0.000000
    26  H    2.896844   2.076881   1.089429   2.726654   2.798226
    27  O    4.052456   3.102412   3.348041   4.840057   4.335375
    28  O    1.939606   2.929774   3.725367   5.286065   5.097939
    29  H    2.755152   3.769370   4.441482   5.824141   5.730687
    30  H    2.398540   3.251466   4.001930   5.330047   4.995539
    31  Cu   2.499774   2.009095   2.907670   4.691539   4.078606
    32  Cl   3.462866   3.185391   4.513992   6.734779   6.261393
    33  H    4.836331   3.889021   3.887180   4.925810   4.362851
    34  H    4.500264   3.577603   4.021299   5.697765   5.246657
                   26         27         28         29         30
    26  H    0.000000
    27  O    2.957167   0.000000
    28  O    4.716921   5.762633   0.000000
    29  H    5.438660   6.688845   0.952797   0.000000
    30  H    5.027694   5.766755   0.957789   1.538901   0.000000
    31  Cu   3.320169   2.349302   3.732020   4.684817   3.566276
    32  Cl   4.723822   3.346645   4.449555   5.285314   4.516987
    33  H    3.426054   0.958828   6.503622   7.432151   6.428927
    34  H    3.558398   0.948122   6.211234   7.128670   6.276242
                   31         32         33         34
    31  Cu   0.000000
    32  Cl   2.326871   0.000000
    33  H    3.016121   4.185243   0.000000
    34  H    2.850630   3.128678   1.527665   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.074577    1.532033   -0.321265
      2          6           0       -2.696691    0.342153   -1.031923
      3          6           0       -3.829754   -0.245789   -0.192858
      4          1           0       -3.452308   -0.626578    0.749544
      5          1           0       -4.287527   -1.058691   -0.745957
      6          1           0       -4.592983    0.495607    0.006561
      7          7           0       -1.666338   -0.676174   -1.256645
      8          1           0       -3.087837    0.691206   -1.981923
      9          1           0       -1.264001   -0.561124   -2.175810
     10          1           0       -2.096024   -1.587172   -1.247166
     11          8           0       -2.751355    2.658917   -0.327273
     12          1           0       -3.554140    2.609463   -0.843710
     13          8           0       -1.018907    1.471957    0.257926
     14          1           0        4.120298    0.368519    1.739182
     15          6           0        3.822212    0.815565    0.795063
     16          8           0        1.075180    0.290168   -1.492138
     17          1           0        1.807492   -1.078508    1.639731
     18          1           0        3.428377    1.807407    0.987466
     19          1           0        4.719797    0.903774    0.191349
     20          6           0        2.245654    0.411848   -1.193381
     21          1           0        1.464095    0.512657    1.600462
     22          7           0        1.632654   -0.306651    1.017740
     23          6           0        2.777305   -0.080616    0.145205
     24          1           0        3.958031    1.012568   -1.724007
     25          8           0        3.063435    0.937610   -2.059345
     26          1           0        3.226064   -1.044776   -0.091156
     27          8           0        0.854494   -2.610836   -0.908438
     28          8           0        0.743807    2.167698    2.310460
     29          1           0        0.951496    2.888519    2.897916
     30          1           0        0.120128    2.498311    1.663096
     31         29           0       -0.069693   -0.655695    0.009451
     32         17           0       -1.051027   -1.863542    1.739311
     33          1           0        0.887997   -2.837780   -1.839419
     34          1           0        0.577250   -3.393532   -0.450773
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4939882      0.3019496      0.2728332
 Leave Link  202 at Wed May 19 17:14:58 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1990.8642243020 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2526
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.35D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     185
 GePol: Fraction of low-weight points (<1% of avg)   =       7.32%
 GePol: Cavity surface area                          =    331.954 Ang**2
 GePol: Cavity volume                                =    357.575 Ang**3
 Leave Link  301 at Wed May 19 17:14:59 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  1.06D-05  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   534   535   535   535   535 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Wed May 19 17:15:04 2021, MaxMem=  4294967296 cpu:        60.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed May 19 17:15:04 2021, MaxMem=  4294967296 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.38942237342    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Wed May 19 17:15:13 2021, MaxMem=  4294967296 cpu:       100.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 850000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19142028.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.33D-15 for   2523.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.12D-15 for   2304   1411.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.88D-15 for   2523.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.49D-12 for   1526   1457.
 E= -2899.53714579264    
 DIIS: error= 8.02D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2899.53714579264     IErMin= 1 ErrMin= 8.02D-02
 ErrMax= 8.02D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D+01 BMatP= 1.35D+01
 IDIUse=3 WtCom= 1.98D-01 WtEn= 8.02D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.113 Goal=   None    Shift=    0.000
 Gap=     0.414 Goal=   None    Shift=    0.000
 GapD=    0.414 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=1.25D-02 MaxDP=1.69D+00              OVMax= 6.35D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.81D-03    CP:  1.15D+00
 E= -2899.79868537152     Delta-E=       -0.261539578875 Rises=F Damp=T
 DIIS: error= 4.54D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2899.79868537152     IErMin= 2 ErrMin= 4.54D-02
 ErrMax= 4.54D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D+00 BMatP= 1.35D+01
 IDIUse=3 WtCom= 5.46D-01 WtEn= 4.54D-01
 Coeff-Com:  0.281D+00 0.719D+00
 Coeff-En:   0.397D+00 0.603D+00
 Coeff:      0.334D+00 0.666D+00
 Gap=     0.484 Goal=   None    Shift=    0.000
 Gap=    -0.098 Goal=   None    Shift=    0.000
 RMSDP=4.87D-03 MaxDP=5.04D-01 DE=-2.62D-01 OVMax= 7.33D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.28D-03    CP:  1.02D+00  4.90D-01
 E= -2900.69909022803     Delta-E=       -0.900404856514 Rises=F Damp=F
 DIIS: error= 7.06D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.69909022803     IErMin= 3 ErrMin= 7.06D-03
 ErrMax= 7.06D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-01 BMatP= 3.75D+00
 IDIUse=3 WtCom= 9.29D-01 WtEn= 7.06D-02
 Coeff-Com:  0.654D-01 0.173D+00 0.761D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.608D-01 0.161D+00 0.778D+00
 Gap=     0.355 Goal=   None    Shift=    0.000
 Gap=     0.257 Goal=   None    Shift=    0.000
 RMSDP=1.56D-03 MaxDP=1.13D-01 DE=-9.00D-01 OVMax= 5.09D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.44D-03    CP:  1.01D+00  4.17D-01  8.80D-01
 E= -2900.74813066734     Delta-E=       -0.049040439308 Rises=F Damp=F
 DIIS: error= 4.64D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.74813066734     IErMin= 4 ErrMin= 4.64D-03
 ErrMax= 4.64D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-01 BMatP= 3.89D-01
 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.64D-02
 Coeff-Com: -0.726D-02 0.286D-01 0.377D+00 0.601D+00
 Coeff-En:   0.000D+00 0.000D+00 0.219D+00 0.781D+00
 Coeff:     -0.693D-02 0.273D-01 0.370D+00 0.610D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.89D-04 MaxDP=5.56D-02 DE=-4.90D-02 OVMax= 2.46D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.25D-04    CP:  1.01D+00  4.44D-01  9.52D-01  8.57D-01
 E= -2900.77363836738     Delta-E=       -0.025507700037 Rises=F Damp=F
 DIIS: error= 1.41D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.77363836738     IErMin= 5 ErrMin= 1.41D-03
 ErrMax= 1.41D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-03 BMatP= 1.55D-01
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.41D-02
 Coeff-Com: -0.851D-02 0.138D-01 0.118D+00 0.238D+00 0.638D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.839D-02 0.136D-01 0.117D+00 0.235D+00 0.643D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.69D-04 MaxDP=2.49D-02 DE=-2.55D-02 OVMax= 8.15D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.30D-04    CP:  1.01D+00  4.45D-01  9.35D-01  8.58D-01  7.57D-01
 E= -2900.77473210790     Delta-E=       -0.001093740518 Rises=F Damp=F
 DIIS: error= 5.90D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.77473210790     IErMin= 6 ErrMin= 5.90D-04
 ErrMax= 5.90D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-03 BMatP= 6.15D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.90D-03
 Coeff-Com: -0.461D-02 0.619D-02-0.978D-02-0.345D-04 0.265D+00 0.743D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.458D-02 0.616D-02-0.972D-02-0.343D-04 0.264D+00 0.744D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.65D-05 MaxDP=1.52D-02 DE=-1.09D-03 OVMax= 9.75D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.24D-05    CP:  1.01D+00  4.54D-01  9.38D-01  8.76D-01  8.52D-01
                    CP:  8.95D-01
 E= -2900.77504419363     Delta-E=       -0.000312085738 Rises=F Damp=F
 DIIS: error= 3.37D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.77504419363     IErMin= 7 ErrMin= 3.37D-04
 ErrMax= 3.37D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-04 BMatP= 1.21D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.37D-03
 Coeff-Com: -0.124D-02 0.200D-02-0.228D-01-0.370D-01-0.123D-01 0.267D+00
 Coeff-Com:  0.805D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.123D-02 0.199D-02-0.228D-01-0.369D-01-0.123D-01 0.266D+00
 Coeff:      0.805D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=4.99D-05 MaxDP=6.79D-03 DE=-3.12D-04 OVMax= 7.15D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.38D-05    CP:  1.02D+00  4.59D-01  9.35D-01  8.88D-01  8.79D-01
                    CP:  9.57D-01  1.20D+00
 E= -2900.77513717783     Delta-E=       -0.000092984198 Rises=F Damp=F
 DIIS: error= 3.09D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.77513717783     IErMin= 8 ErrMin= 3.09D-04
 ErrMax= 3.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-05 BMatP= 2.07D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.09D-03
 Coeff-Com:  0.352D-03-0.435D-03-0.251D-02-0.533D-02-0.683D-01-0.118D+00
 Coeff-Com:  0.222D+00 0.972D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.351D-03-0.434D-03-0.250D-02-0.531D-02-0.681D-01-0.117D+00
 Coeff:      0.221D+00 0.973D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=2.94D-05 MaxDP=2.76D-03 DE=-9.30D-05 OVMax= 6.05D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.38D-05    CP:  1.02D+00  4.62D-01  9.31D-01  8.92D-01  8.79D-01
                    CP:  1.02D+00  1.40D+00  1.30D+00
 E= -2900.77518614211     Delta-E=       -0.000048964281 Rises=F Damp=F
 DIIS: error= 2.82D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.77518614211     IErMin= 9 ErrMin= 2.82D-04
 ErrMax= 2.82D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 4.29D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.82D-03
 Coeff-Com:  0.118D-03 0.713D-04 0.261D-02 0.411D-02-0.915D-02-0.506D-01
 Coeff-Com: -0.608D-01 0.179D+00 0.934D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.117D-03 0.711D-04 0.261D-02 0.410D-02-0.912D-02-0.505D-01
 Coeff:     -0.606D-01 0.179D+00 0.935D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.21D-05 MaxDP=8.89D-04 DE=-4.90D-05 OVMax= 3.20D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.69D-06    CP:  1.02D+00  4.62D-01  9.31D-01  8.92D-01  8.76D-01
                    CP:  1.02D+00  1.52D+00  1.52D+00  1.37D+00
 E= -2900.77521340991     Delta-E=       -0.000027267797 Rises=F Damp=F
 DIIS: error= 2.63D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.77521340991     IErMin=10 ErrMin= 2.63D-04
 ErrMax= 2.63D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 1.76D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03
 Coeff-Com: -0.258D-03 0.376D-03 0.257D-02 0.511D-02 0.316D-01 0.407D-01
 Coeff-Com: -0.126D+00-0.443D+00 0.538D-01 0.144D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.257D-03 0.375D-03 0.256D-02 0.509D-02 0.315D-01 0.406D-01
 Coeff:     -0.126D+00-0.442D+00 0.537D-01 0.143D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.81D-05 MaxDP=1.38D-03 DE=-2.73D-05 OVMax= 4.87D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.93D-06    CP:  1.02D+00  4.63D-01  9.30D-01  8.94D-01  8.78D-01
                    CP:  1.03D+00  1.64D+00  1.84D+00  2.11D+00  2.21D+00
 E= -2900.77525358352     Delta-E=       -0.000040173613 Rises=F Damp=F
 DIIS: error= 2.19D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.77525358352     IErMin=11 ErrMin= 2.19D-04
 ErrMax= 2.19D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-06 BMatP= 1.31D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.19D-03
 Coeff-Com: -0.709D-04-0.186D-03-0.278D-02-0.423D-02 0.143D-01 0.580D-01
 Coeff-Com:  0.526D-01-0.287D+00-0.967D+00 0.219D+00 0.192D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.707D-04-0.185D-03-0.277D-02-0.422D-02 0.143D-01 0.578D-01
 Coeff:      0.525D-01-0.287D+00-0.965D+00 0.219D+00 0.192D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=3.08D-05 MaxDP=1.97D-03 DE=-4.02D-05 OVMax= 8.26D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.33D-05    CP:  1.02D+00  4.65D-01  9.29D-01  8.97D-01  8.86D-01
                    CP:  1.05D+00  1.83D+00  2.29D+00  3.00D+00  3.00D+00
                    CP:  2.71D+00
 E= -2900.77530899450     Delta-E=       -0.000055410975 Rises=F Damp=F
 DIIS: error= 1.39D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.77530899450     IErMin=12 ErrMin= 1.39D-04
 ErrMax= 1.39D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-06 BMatP= 9.33D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03
 Coeff-Com:  0.316D-03-0.774D-03-0.388D-02-0.725D-02-0.127D-01 0.132D-01
 Coeff-Com:  0.153D+00 0.153D+00-0.608D+00-0.112D+01 0.118D+01 0.124D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.315D-03-0.773D-03-0.387D-02-0.724D-02-0.127D-01 0.132D-01
 Coeff:      0.153D+00 0.153D+00-0.607D+00-0.112D+01 0.118D+01 0.124D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=2.88D-05 MaxDP=1.90D-03 DE=-5.54D-05 OVMax= 8.06D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.42D-05    CP:  1.02D+00  4.65D-01  9.28D-01  8.99D-01  8.93D-01
                    CP:  1.08D+00  2.03D+00  2.64D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.56D+00
 E= -2900.77534107774     Delta-E=       -0.000032083240 Rises=F Damp=F
 DIIS: error= 5.74D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.77534107774     IErMin=13 ErrMin= 5.74D-05
 ErrMax= 5.74D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-06 BMatP= 6.39D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.197D-03-0.346D-03-0.272D-04-0.870D-03-0.715D-02-0.959D-02
 Coeff-Com:  0.418D-01 0.157D+00 0.124D+00-0.481D+00-0.326D+00 0.483D+00
 Coeff-Com:  0.102D+01
 Coeff:      0.197D-03-0.346D-03-0.272D-04-0.870D-03-0.715D-02-0.959D-02
 Coeff:      0.418D-01 0.157D+00 0.124D+00-0.481D+00-0.326D+00 0.483D+00
 Coeff:      0.102D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.35D-05 MaxDP=9.10D-04 DE=-3.21D-05 OVMax= 3.43D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.62D-06    CP:  1.02D+00  4.65D-01  9.29D-01  8.99D-01  8.98D-01
                    CP:  1.08D+00  2.12D+00  2.77D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.45D+00
 E= -2900.77534747529     Delta-E=       -0.000006397549 Rises=F Damp=F
 DIIS: error= 2.04D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.77534747529     IErMin=14 ErrMin= 2.04D-05
 ErrMax= 2.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-07 BMatP= 2.01D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.246D-04 0.115D-03 0.122D-02 0.184D-02 0.847D-03-0.635D-02
 Coeff-Com: -0.265D-01 0.215D-01 0.175D+00 0.154D+00-0.453D+00-0.180D+00
 Coeff-Com:  0.395D+00 0.916D+00
 Coeff:     -0.246D-04 0.115D-03 0.122D-02 0.184D-02 0.847D-03-0.635D-02
 Coeff:     -0.265D-01 0.215D-01 0.175D+00 0.154D+00-0.453D+00-0.180D+00
 Coeff:      0.395D+00 0.916D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=5.81D-06 MaxDP=5.01D-04 DE=-6.40D-06 OVMax= 1.42D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.18D-06    CP:  1.02D+00  4.65D-01  9.28D-01  8.99D-01  9.00D-01
                    CP:  1.09D+00  2.15D+00  2.83D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.64D+00  1.73D+00
 E= -2900.77534843047     Delta-E=       -0.000000955189 Rises=F Damp=F
 DIIS: error= 6.68D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.77534843047     IErMin=15 ErrMin= 6.68D-06
 ErrMax= 6.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-08 BMatP= 3.91D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.326D-04 0.734D-04 0.190D-03 0.428D-03 0.232D-03-0.183D-02
 Coeff-Com: -0.106D-01-0.117D-01 0.118D-01 0.775D-01-0.372D-01-0.889D-01
 Coeff-Com: -0.661D-01 0.233D+00 0.893D+00
 Coeff:     -0.326D-04 0.734D-04 0.190D-03 0.428D-03 0.232D-03-0.183D-02
 Coeff:     -0.106D-01-0.117D-01 0.118D-01 0.775D-01-0.372D-01-0.889D-01
 Coeff:     -0.661D-01 0.233D+00 0.893D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.61D-06 MaxDP=1.27D-04 DE=-9.55D-07 OVMax= 4.24D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.41D-07    CP:  1.02D+00  4.65D-01  9.28D-01  8.99D-01  9.00D-01
                    CP:  1.09D+00  2.16D+00  2.84D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.69D+00  1.91D+00  1.17D+00
 E= -2900.77534850928     Delta-E=       -0.000000078801 Rises=F Damp=F
 DIIS: error= 5.83D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.77534850928     IErMin=16 ErrMin= 5.83D-06
 ErrMax= 5.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 7.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.175D-05-0.200D-05-0.136D-03-0.153D-03-0.204D-03 0.120D-03
 Coeff-Com:  0.145D-02-0.494D-02-0.156D-01-0.102D-01 0.514D-01 0.654D-02
 Coeff-Com: -0.723D-01-0.671D-01 0.256D+00 0.855D+00
 Coeff:     -0.175D-05-0.200D-05-0.136D-03-0.153D-03-0.204D-03 0.120D-03
 Coeff:      0.145D-02-0.494D-02-0.156D-01-0.102D-01 0.514D-01 0.654D-02
 Coeff:     -0.723D-01-0.671D-01 0.256D+00 0.855D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=3.69D-07 MaxDP=3.52D-05 DE=-7.88D-08 OVMax= 9.47D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.45D-07    CP:  1.02D+00  4.65D-01  9.28D-01  8.99D-01  9.00D-01
                    CP:  1.09D+00  2.16D+00  2.84D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.70D+00  1.94D+00  1.20D+00
                    CP:  1.18D+00
 E= -2900.77534852753     Delta-E=       -0.000000018256 Rises=F Damp=F
 DIIS: error= 5.28D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.77534852753     IErMin=17 ErrMin= 5.28D-06
 ErrMax= 5.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-09 BMatP= 1.66D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.617D-05-0.129D-04-0.140D-04-0.489D-04 0.141D-03 0.621D-03
 Coeff-Com:  0.132D-02 0.109D-02 0.434D-03-0.604D-02-0.594D-03 0.923D-02
 Coeff-Com:  0.149D-01-0.331D-01-0.185D+00-0.907D-01 0.129D+01
 Coeff:      0.617D-05-0.129D-04-0.140D-04-0.489D-04 0.141D-03 0.621D-03
 Coeff:      0.132D-02 0.109D-02 0.434D-03-0.604D-02-0.594D-03 0.923D-02
 Coeff:      0.149D-01-0.331D-01-0.185D+00-0.907D-01 0.129D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=2.86D-07 MaxDP=2.95D-05 DE=-1.83D-08 OVMax= 7.98D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.69D-07    CP:  1.02D+00  4.65D-01  9.28D-01  8.99D-01  9.00D-01
                    CP:  1.09D+00  2.16D+00  2.84D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.70D+00  1.95D+00  1.21D+00
                    CP:  1.45D+00  1.67D+00
 E= -2900.77534854502     Delta-E=       -0.000000017490 Rises=F Damp=F
 DIIS: error= 4.55D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.77534854502     IErMin=18 ErrMin= 4.55D-06
 ErrMax= 4.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-09 BMatP= 8.52D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.186D-05-0.338D-06 0.857D-04 0.836D-04 0.200D-03 0.122D-03
 Coeff-Com: -0.726D-03 0.261D-02 0.775D-02 0.912D-02-0.320D-01-0.516D-02
 Coeff-Com:  0.486D-01 0.388D-01-0.198D+00-0.562D+00 0.336D+00 0.135D+01
 Coeff:      0.186D-05-0.338D-06 0.857D-04 0.836D-04 0.200D-03 0.122D-03
 Coeff:     -0.726D-03 0.261D-02 0.775D-02 0.912D-02-0.320D-01-0.516D-02
 Coeff:      0.486D-01 0.388D-01-0.198D+00-0.562D+00 0.336D+00 0.135D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=3.32D-07 MaxDP=3.16D-05 DE=-1.75D-08 OVMax= 1.08D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.30D-07    CP:  1.02D+00  4.65D-01  9.28D-01  8.99D-01  9.00D-01
                    CP:  1.09D+00  2.16D+00  2.84D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.71D+00  1.96D+00  1.22D+00
                    CP:  1.75D+00  2.54D+00  1.95D+00
 E= -2900.77534856400     Delta-E=       -0.000000018978 Rises=F Damp=F
 DIIS: error= 3.56D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.77534856400     IErMin=19 ErrMin= 3.56D-06
 ErrMax= 3.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-09 BMatP= 6.00D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.699D-05 0.157D-04 0.352D-04 0.711D-04-0.189D-03-0.863D-03
 Coeff-Com: -0.126D-02 0.511D-03 0.142D-02 0.278D-02-0.703D-02-0.514D-02
 Coeff-Com:  0.122D-02 0.436D-01 0.138D+00-0.290D-01-0.139D+01 0.346D+00
 Coeff-Com:  0.190D+01
 Coeff:     -0.699D-05 0.157D-04 0.352D-04 0.711D-04-0.189D-03-0.863D-03
 Coeff:     -0.126D-02 0.511D-03 0.142D-02 0.278D-02-0.703D-02-0.514D-02
 Coeff:      0.122D-02 0.436D-01 0.138D+00-0.290D-01-0.139D+01 0.346D+00
 Coeff:      0.190D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=5.54D-07 MaxDP=5.75D-05 DE=-1.90D-08 OVMax= 1.87D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.75D-07    CP:  1.02D+00  4.65D-01  9.28D-01  8.99D-01  9.00D-01
                    CP:  1.09D+00  2.16D+00  2.84D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.71D+00  1.96D+00  1.24D+00
                    CP:  2.20D+00  3.00D+00  3.00D+00  2.74D+00
 E= -2900.77534858469     Delta-E=       -0.000000020686 Rises=F Damp=F
 DIIS: error= 1.72D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.77534858469     IErMin=20 ErrMin= 1.72D-06
 ErrMax= 1.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 3.70D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.173D-05 0.558D-06-0.294D-04-0.160D-04-0.181D-03-0.308D-03
 Coeff-Com:  0.302D-03 0.422D-04-0.349D-03-0.880D-02 0.125D-01 0.708D-02
 Coeff-Com: -0.205D-01-0.235D-01 0.663D-01 0.261D+00-0.198D+00-0.600D+00
 Coeff-Com:  0.144D+00 0.136D+01
 Coeff:     -0.173D-05 0.558D-06-0.294D-04-0.160D-04-0.181D-03-0.308D-03
 Coeff:      0.302D-03 0.422D-04-0.349D-03-0.880D-02 0.125D-01 0.708D-02
 Coeff:     -0.205D-01-0.235D-01 0.663D-01 0.261D+00-0.198D+00-0.600D+00
 Coeff:      0.144D+00 0.136D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=3.12D-07 MaxDP=3.07D-05 DE=-2.07D-08 OVMax= 1.01D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.77534858957     Delta-E=       -0.000000004879 Rises=F Damp=F
 DIIS: error= 6.83D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.77534858957     IErMin=20 ErrMin= 6.83D-07
 ErrMax= 6.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-10 BMatP= 1.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.159D-05-0.963D-05-0.110D-04 0.111D-03 0.340D-03 0.161D-04
 Coeff-Com: -0.132D-02-0.981D-03 0.212D-02 0.320D-02-0.132D-02-0.610D-02
 Coeff-Com: -0.759D-02-0.799D-03 0.448D-01 0.214D+00-0.145D+00-0.377D+00
 Coeff-Com:  0.156D+00 0.112D+01
 Coeff:     -0.159D-05-0.963D-05-0.110D-04 0.111D-03 0.340D-03 0.161D-04
 Coeff:     -0.132D-02-0.981D-03 0.212D-02 0.320D-02-0.132D-02-0.610D-02
 Coeff:     -0.759D-02-0.799D-03 0.448D-01 0.214D+00-0.145D+00-0.377D+00
 Coeff:      0.156D+00 0.112D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.17D-07 MaxDP=1.05D-05 DE=-4.88D-09 OVMax= 3.42D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.16D-07    CP:  1.00D+00
 E= -2900.77534859029     Delta-E=       -0.000000000729 Rises=F Damp=F
 DIIS: error= 3.19D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.77534859029     IErMin=20 ErrMin= 3.19D-07
 ErrMax= 3.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-11 BMatP= 2.87D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.249D-05-0.111D-05 0.655D-04 0.142D-03-0.129D-03-0.445D-03
 Coeff-Com: -0.680D-03 0.320D-02-0.210D-02-0.262D-02 0.337D-02 0.649D-02
 Coeff-Com: -0.512D-02-0.523D-01 0.488D-01 0.114D+00-0.690D-01-0.275D+00
 Coeff-Com:  0.968D-01 0.113D+01
 Coeff:      0.249D-05-0.111D-05 0.655D-04 0.142D-03-0.129D-03-0.445D-03
 Coeff:     -0.680D-03 0.320D-02-0.210D-02-0.262D-02 0.337D-02 0.649D-02
 Coeff:     -0.512D-02-0.523D-01 0.488D-01 0.114D+00-0.690D-01-0.275D+00
 Coeff:      0.968D-01 0.113D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=5.68D-08 MaxDP=9.94D-06 DE=-7.29D-10 OVMax= 1.33D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.59D-08    CP:  1.00D+00  1.38D+00
 E= -2900.77534859044     Delta-E=       -0.000000000146 Rises=F Damp=F
 DIIS: error= 2.07D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.77534859044     IErMin=20 ErrMin= 2.07D-07
 ErrMax= 2.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-11 BMatP= 7.83D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.138D-05-0.171D-04-0.425D-04 0.358D-04 0.257D-03-0.141D-03
 Coeff-Com: -0.272D-03-0.574D-03 0.159D-03 0.219D-02 0.181D-02-0.517D-02
 Coeff-Com: -0.225D-01-0.117D-01 0.578D-01 0.479D-01-0.110D+00-0.277D+00
 Coeff-Com:  0.328D+00 0.989D+00
 Coeff:     -0.138D-05-0.171D-04-0.425D-04 0.358D-04 0.257D-03-0.141D-03
 Coeff:     -0.272D-03-0.574D-03 0.159D-03 0.219D-02 0.181D-02-0.517D-02
 Coeff:     -0.225D-01-0.117D-01 0.578D-01 0.479D-01-0.110D+00-0.277D+00
 Coeff:      0.328D+00 0.989D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=3.42D-08 MaxDP=6.33D-06 DE=-1.46D-10 OVMax= 6.24D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.83D-08    CP:  1.00D+00  1.54D+00  1.61D+00
 E= -2900.77534859050     Delta-E=       -0.000000000058 Rises=F Damp=F
 DIIS: error= 1.59D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.77534859050     IErMin=20 ErrMin= 1.59D-07
 ErrMax= 1.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-11 BMatP= 3.56D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.185D-04-0.379D-04 0.689D-04 0.169D-03 0.290D-03-0.961D-03
 Coeff-Com:  0.340D-03 0.690D-03-0.295D-03-0.144D-02-0.172D-02 0.636D-02
 Coeff-Com: -0.162D-01-0.836D-02 0.339D-01 0.305D-01-0.798D-01-0.253D+00
 Coeff-Com:  0.182D+00 0.111D+01
 Coeff:     -0.185D-04-0.379D-04 0.689D-04 0.169D-03 0.290D-03-0.961D-03
 Coeff:      0.340D-03 0.690D-03-0.295D-03-0.144D-02-0.172D-02 0.636D-02
 Coeff:     -0.162D-01-0.836D-02 0.339D-01 0.305D-01-0.798D-01-0.253D+00
 Coeff:      0.182D+00 0.111D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=2.15D-08 MaxDP=4.22D-06 DE=-5.82D-11 OVMax= 4.35D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.10D-08    CP:  1.00D+00  1.63D+00  1.99D+00  1.32D+00
 E= -2900.77534859057     Delta-E=       -0.000000000068 Rises=F Damp=F
 DIIS: error= 1.48D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.77534859057     IErMin=20 ErrMin= 1.48D-07
 ErrMax= 1.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-12 BMatP= 1.50D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.505D-06-0.786D-05-0.919D-04 0.735D-04-0.286D-04 0.386D-03
 Coeff-Com:  0.179D-04-0.113D-02-0.843D-03 0.339D-02 0.123D-01-0.628D-02
 Coeff-Com: -0.276D-01-0.548D-02 0.595D-01 0.855D-01-0.204D+00-0.355D+00
 Coeff-Com:  0.226D+00 0.121D+01
 Coeff:      0.505D-06-0.786D-05-0.919D-04 0.735D-04-0.286D-04 0.386D-03
 Coeff:      0.179D-04-0.113D-02-0.843D-03 0.339D-02 0.123D-01-0.628D-02
 Coeff:     -0.276D-01-0.548D-02 0.595D-01 0.855D-01-0.204D+00-0.355D+00
 Coeff:      0.226D+00 0.121D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.44D-08 MaxDP=2.58D-06 DE=-6.82D-11 OVMax= 3.62D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.88D-09    CP:  1.00D+00  1.68D+00  2.26D+00  1.58D+00  1.51D+00
 E= -2900.77534859062     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 1.22D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.77534859062     IErMin=20 ErrMin= 1.22D-07
 ErrMax= 1.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-12 BMatP= 8.67D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.322D-04 0.326D-05-0.141D-03 0.405D-03-0.297D-03-0.309D-03
 Coeff-Com:  0.181D-03 0.115D-02 0.286D-02-0.239D-02-0.433D-02 0.360D-02
 Coeff-Com: -0.418D-02-0.626D-02 0.252D-01 0.116D+00-0.969D-01-0.588D+00
 Coeff-Com:  0.585D-01 0.149D+01
 Coeff:     -0.322D-04 0.326D-05-0.141D-03 0.405D-03-0.297D-03-0.309D-03
 Coeff:      0.181D-03 0.115D-02 0.286D-02-0.239D-02-0.433D-02 0.360D-02
 Coeff:     -0.418D-02-0.626D-02 0.252D-01 0.116D+00-0.969D-01-0.588D+00
 Coeff:      0.585D-01 0.149D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.21D-08 MaxDP=1.33D-06 DE=-5.55D-11 OVMax= 3.90D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  5.62D-09    CP:  1.00D+00  1.70D+00  2.42D+00  1.72D+00  1.83D+00
                    CP:  2.25D+00
 E= -2900.77534859061     Delta-E=        0.000000000009 Rises=F Damp=F
 DIIS: error= 8.71D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.77534859062     IErMin=20 ErrMin= 8.71D-08
 ErrMax= 8.71D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-12 BMatP= 5.15D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.879D-04-0.890D-04 0.293D-04-0.281D-03 0.341D-04 0.933D-03
 Coeff-Com:  0.444D-03-0.396D-02-0.110D-01 0.139D-01 0.220D-01-0.495D-02
 Coeff-Com: -0.521D-01-0.551D-01 0.181D+00 0.260D+00-0.226D+00-0.976D+00
 Coeff-Com:  0.120D+00 0.173D+01
 Coeff:      0.879D-04-0.890D-04 0.293D-04-0.281D-03 0.341D-04 0.933D-03
 Coeff:      0.444D-03-0.396D-02-0.110D-01 0.139D-01 0.220D-01-0.495D-02
 Coeff:     -0.521D-01-0.551D-01 0.181D+00 0.260D+00-0.226D+00-0.976D+00
 Coeff:      0.120D+00 0.173D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.37D-08 MaxDP=1.59D-06 DE= 9.09D-12 OVMax= 4.99D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  7.77D-09    CP:  1.00D+00  1.71D+00  2.45D+00  1.81D+00  2.18D+00
                    CP:  3.00D+00  2.02D+00
 E= -2900.77534859054     Delta-E=        0.000000000072 Rises=F Damp=F
 DIIS: error= 4.30D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2900.77534859062     IErMin=20 ErrMin= 4.30D-08
 ErrMax= 4.30D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-12 BMatP= 3.00D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.694D-04-0.177D-03 0.130D-03 0.124D-03-0.521D-04-0.516D-03
 Coeff-Com: -0.131D-02 0.323D-03 0.293D-02 0.277D-02 0.179D-02-0.140D-01
 Coeff-Com: -0.206D-01 0.181D-01 0.988D-01 0.125D+00-0.274D+00-0.565D+00
 Coeff-Com:  0.508D+00 0.112D+01
 Coeff:      0.694D-04-0.177D-03 0.130D-03 0.124D-03-0.521D-04-0.516D-03
 Coeff:     -0.131D-02 0.323D-03 0.293D-02 0.277D-02 0.179D-02-0.140D-01
 Coeff:     -0.206D-01 0.181D-01 0.988D-01 0.125D+00-0.274D+00-0.565D+00
 Coeff:      0.508D+00 0.112D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=7.98D-09 MaxDP=8.74D-07 DE= 7.19D-11 OVMax= 2.83D-06

 Error on total polarization charges =  0.01338
 SCF Done:  E(UBHandHLYP) =  -2900.77534859     A.U. after   28 cycles
            NFock= 28  Conv=0.80D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.896618563268D+03 PE=-1.085771922919D+04 EE= 3.069461093032D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Wed May 19 17:31:26 2021, MaxMem=  4294967296 cpu:     11912.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.86121571D+02


 **** Warning!!: The largest beta MO coefficient is  0.86155449D+02

 Leave Link  801 at Wed May 19 17:31:26 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Wed May 19 17:31:33 2021, MaxMem=  4294967296 cpu:        75.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed May 19 17:31:33 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     244
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed May 19 17:45:31 2021, MaxMem=  4294967296 cpu:      9670.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 850000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.30D+02 1.96D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 1.08D+01 3.94D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 2.55D-01 7.98D-02.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 2.77D-03 4.13D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 2.71D-05 5.05D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 2.52D-07 3.88D-05.
     98 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 1.95D-09 2.68D-06.
     33 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 1.60D-11 2.98D-07.
      3 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 1.43D-13 2.45D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 2.69D-15 2.30D-09.
      2 vectors produced by pass 10 Test12= 7.11D-14 1.00D-09 XBig12= 6.01D-16 1.66D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   751 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.13 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed May 19 18:53:31 2021, MaxMem=  4294967296 cpu:     49645.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.36698-102.74182 -39.74053 -34.82621 -34.81010
 Alpha  occ. eigenvalues --  -34.78484 -19.77140 -19.76363 -19.72233 -19.71265
 Alpha  occ. eigenvalues --  -19.71225 -19.69031 -14.85323 -14.84360 -10.77560
 Alpha  occ. eigenvalues --  -10.76817 -10.66852 -10.66848 -10.59918 -10.59701
 Alpha  occ. eigenvalues --   -9.81855  -7.46902  -7.46608  -7.46598  -4.76972
 Alpha  occ. eigenvalues --   -3.23340  -3.20171  -3.15164  -1.31317  -1.30258
 Alpha  occ. eigenvalues --   -1.22011  -1.21134  -1.18523  -1.16295  -1.08439
 Alpha  occ. eigenvalues --   -1.08042  -0.90240  -0.89910  -0.86063  -0.79993
 Alpha  occ. eigenvalues --   -0.79296  -0.76300  -0.75351  -0.66650  -0.65571
 Alpha  occ. eigenvalues --   -0.64957  -0.64342  -0.63513  -0.62781  -0.62201
 Alpha  occ. eigenvalues --   -0.60818  -0.60002  -0.58433  -0.58032  -0.57651
 Alpha  occ. eigenvalues --   -0.56977  -0.54881  -0.54803  -0.53564  -0.52733
 Alpha  occ. eigenvalues --   -0.52685  -0.51111  -0.50392  -0.50016  -0.49060
 Alpha  occ. eigenvalues --   -0.48636  -0.48031  -0.47599  -0.46234  -0.45529
 Alpha  occ. eigenvalues --   -0.44409  -0.43685  -0.43352  -0.42189  -0.41332
 Alpha  occ. eigenvalues --   -0.41007  -0.40517  -0.39129  -0.34105  -0.33923
 Alpha  occ. eigenvalues --   -0.33683
 Alpha virt. eigenvalues --   -0.00749   0.00500   0.01336   0.01451   0.01949
 Alpha virt. eigenvalues --    0.02204   0.03140   0.03592   0.03886   0.04340
 Alpha virt. eigenvalues --    0.05192   0.05486   0.05903   0.06294   0.06380
 Alpha virt. eigenvalues --    0.06700   0.07857   0.08283   0.08472   0.08946
 Alpha virt. eigenvalues --    0.09656   0.09788   0.10150   0.10730   0.11123
 Alpha virt. eigenvalues --    0.11376   0.11671   0.12372   0.12945   0.13243
 Alpha virt. eigenvalues --    0.13883   0.14091   0.14260   0.14628   0.14988
 Alpha virt. eigenvalues --    0.15305   0.15509   0.15579   0.15888   0.16220
 Alpha virt. eigenvalues --    0.16581   0.16804   0.17428   0.17817   0.18263
 Alpha virt. eigenvalues --    0.18375   0.18620   0.18748   0.19326   0.19864
 Alpha virt. eigenvalues --    0.20252   0.20599   0.21473   0.21527   0.22099
 Alpha virt. eigenvalues --    0.22227   0.22479   0.23038   0.23159   0.23595
 Alpha virt. eigenvalues --    0.23935   0.24129   0.24665   0.25084   0.25543
 Alpha virt. eigenvalues --    0.25770   0.26223   0.26397   0.26977   0.27296
 Alpha virt. eigenvalues --    0.27636   0.28340   0.28666   0.29592   0.29764
 Alpha virt. eigenvalues --    0.30304   0.30583   0.30816   0.31271   0.31805
 Alpha virt. eigenvalues --    0.32249   0.32517   0.32970   0.33335   0.33797
 Alpha virt. eigenvalues --    0.34228   0.34872   0.35241   0.35423   0.36162
 Alpha virt. eigenvalues --    0.36544   0.37442   0.37777   0.38298   0.38525
 Alpha virt. eigenvalues --    0.39292   0.39797   0.40125   0.41155   0.41428
 Alpha virt. eigenvalues --    0.41676   0.42422   0.43031   0.43846   0.44249
 Alpha virt. eigenvalues --    0.44610   0.46048   0.46598   0.47080   0.48683
 Alpha virt. eigenvalues --    0.49026   0.49642   0.50424   0.50801   0.52329
 Alpha virt. eigenvalues --    0.52909   0.53961   0.54525   0.54794   0.55481
 Alpha virt. eigenvalues --    0.55707   0.57418   0.57671   0.58770   0.59917
 Alpha virt. eigenvalues --    0.60479   0.61039   0.61941   0.62746   0.63259
 Alpha virt. eigenvalues --    0.64171   0.64906   0.65643   0.65962   0.66463
 Alpha virt. eigenvalues --    0.67459   0.67948   0.68857   0.69832   0.70104
 Alpha virt. eigenvalues --    0.71775   0.72583   0.73534   0.74132   0.74326
 Alpha virt. eigenvalues --    0.74811   0.75416   0.76350   0.77045   0.77667
 Alpha virt. eigenvalues --    0.79454   0.80324   0.80750   0.81497   0.81844
 Alpha virt. eigenvalues --    0.82683   0.84182   0.85938   0.87446   0.88004
 Alpha virt. eigenvalues --    0.89750   0.91786   0.94281   0.96342   0.98684
 Alpha virt. eigenvalues --    0.99194   1.00283   1.02444   1.03054   1.04653
 Alpha virt. eigenvalues --    1.06305   1.07247   1.08405   1.08932   1.10225
 Alpha virt. eigenvalues --    1.10798   1.12463   1.14329   1.14938   1.15804
 Alpha virt. eigenvalues --    1.16911   1.17731   1.18797   1.20090   1.20326
 Alpha virt. eigenvalues --    1.21436   1.22153   1.22520   1.24387   1.25456
 Alpha virt. eigenvalues --    1.26691   1.28004   1.28767   1.29156   1.30211
 Alpha virt. eigenvalues --    1.31699   1.32354   1.34608   1.35571   1.36452
 Alpha virt. eigenvalues --    1.38190   1.39152   1.40110   1.41374   1.42511
 Alpha virt. eigenvalues --    1.43759   1.45136   1.45535   1.47499   1.49207
 Alpha virt. eigenvalues --    1.50704   1.51527   1.53340   1.54465   1.54907
 Alpha virt. eigenvalues --    1.56298   1.56829   1.58247   1.59254   1.59482
 Alpha virt. eigenvalues --    1.61028   1.63483   1.64276   1.65746   1.67759
 Alpha virt. eigenvalues --    1.69462   1.69499   1.70280   1.70534   1.71608
 Alpha virt. eigenvalues --    1.71953   1.72644   1.73661   1.74781   1.75834
 Alpha virt. eigenvalues --    1.76239   1.77102   1.77912   1.79338   1.81050
 Alpha virt. eigenvalues --    1.82210   1.83030   1.84839   1.86110   1.87403
 Alpha virt. eigenvalues --    1.88199   1.88530   1.90287   1.92343   1.92951
 Alpha virt. eigenvalues --    1.93441   1.94206   1.96764   1.97661   1.99787
 Alpha virt. eigenvalues --    2.01767   2.03864   2.05164   2.05934   2.07497
 Alpha virt. eigenvalues --    2.07824   2.08807   2.09292   2.12471   2.13270
 Alpha virt. eigenvalues --    2.15226   2.16136   2.17088   2.18270   2.18866
 Alpha virt. eigenvalues --    2.20583   2.23426   2.24269   2.26071   2.26169
 Alpha virt. eigenvalues --    2.27884   2.29937   2.32130   2.32470   2.34476
 Alpha virt. eigenvalues --    2.35593   2.37476   2.40662   2.41180   2.42675
 Alpha virt. eigenvalues --    2.43612   2.46976   2.47081   2.49159   2.51524
 Alpha virt. eigenvalues --    2.56144   2.59528   2.61272   2.61689   2.62969
 Alpha virt. eigenvalues --    2.63084   2.64404   2.65013   2.66951   2.68181
 Alpha virt. eigenvalues --    2.69017   2.69337   2.69994   2.71295   2.72238
 Alpha virt. eigenvalues --    2.72794   2.74558   2.75779   2.75988   2.77968
 Alpha virt. eigenvalues --    2.80353   2.81353   2.81775   2.83249   2.84414
 Alpha virt. eigenvalues --    2.86350   2.88157   2.90901   2.94189   2.96362
 Alpha virt. eigenvalues --    2.96566   2.99352   3.01027   3.01166   3.02109
 Alpha virt. eigenvalues --    3.04303   3.06616   3.08107   3.11646   3.12242
 Alpha virt. eigenvalues --    3.12590   3.15077   3.16420   3.16709   3.19363
 Alpha virt. eigenvalues --    3.21580   3.23324   3.25792   3.26703   3.28420
 Alpha virt. eigenvalues --    3.28856   3.29504   3.31325   3.32095   3.36920
 Alpha virt. eigenvalues --    3.37642   3.42652   3.43902   3.45663   3.46425
 Alpha virt. eigenvalues --    3.48592   3.49121   3.50858   3.52627   3.66822
 Alpha virt. eigenvalues --    3.67177   3.70378   3.72373   3.82742   3.83784
 Alpha virt. eigenvalues --    3.86916   3.91135   3.94819   3.95084   3.96335
 Alpha virt. eigenvalues --    3.97029   4.02310   4.03094   4.03587   4.04991
 Alpha virt. eigenvalues --    4.05497   4.06948   4.09369   4.10993   4.11809
 Alpha virt. eigenvalues --    4.13801   4.14994   4.17696   4.20633   4.24725
 Alpha virt. eigenvalues --    4.28140   4.30825   4.35982   4.38860   4.47793
 Alpha virt. eigenvalues --    4.51696   4.91485   4.91654   4.99260   5.01975
 Alpha virt. eigenvalues --    5.16277   5.18320   5.21880   5.25774   5.26178
 Alpha virt. eigenvalues --    5.28900   5.48323   5.49418   5.59503   5.60693
 Alpha virt. eigenvalues --    5.66355   5.66864   5.84255   5.85178   5.87498
 Alpha virt. eigenvalues --    5.90226   6.14910   6.15966   7.65195   7.68999
 Alpha virt. eigenvalues --    7.70317   7.80964   7.84272  10.10779  10.19920
 Alpha virt. eigenvalues --   10.22320  10.30184  24.21471  24.21899  24.25880
 Alpha virt. eigenvalues --   24.28634  24.39321  24.40209  26.38488  26.53820
 Alpha virt. eigenvalues --   26.88414  33.00840  36.10680  36.13920  43.77550
 Alpha virt. eigenvalues --   43.79566  43.85056  50.48986  50.49288  50.53459
 Alpha virt. eigenvalues --   50.54403  50.61585  50.63184 185.53903 217.15921
 Alpha virt. eigenvalues --  982.32995
  Beta  occ. eigenvalues -- -325.36694-102.74115 -39.71108 -34.78572 -34.78121
  Beta  occ. eigenvalues --  -34.77606 -19.77138 -19.76364 -19.72081 -19.71260
  Beta  occ. eigenvalues --  -19.71224 -19.69032 -14.85135 -14.84144 -10.77562
  Beta  occ. eigenvalues --  -10.76814 -10.66856 -10.66853 -10.59912 -10.59701
  Beta  occ. eigenvalues --   -9.81787  -7.46677  -7.46569  -7.46559  -4.70426
  Beta  occ. eigenvalues --   -3.12864  -3.12193  -3.11460  -1.31236  -1.30254
  Beta  occ. eigenvalues --   -1.21807  -1.21122  -1.18519  -1.16295  -1.08141
  Beta  occ. eigenvalues --   -1.07695  -0.90147  -0.89797  -0.85551  -0.79937
  Beta  occ. eigenvalues --   -0.79283  -0.76139  -0.75327  -0.66511  -0.64972
  Beta  occ. eigenvalues --   -0.64877  -0.64153  -0.62989  -0.62273  -0.61206
  Beta  occ. eigenvalues --   -0.60341  -0.58365  -0.57908  -0.57208  -0.56815
  Beta  occ. eigenvalues --   -0.53746  -0.53438  -0.53059  -0.51341  -0.50674
  Beta  occ. eigenvalues --   -0.50310  -0.49785  -0.49257  -0.48935  -0.48488
  Beta  occ. eigenvalues --   -0.48020  -0.47173  -0.46158  -0.45563  -0.44315
  Beta  occ. eigenvalues --   -0.43771  -0.43388  -0.42272  -0.41415  -0.41075
  Beta  occ. eigenvalues --   -0.40781  -0.39191  -0.36236  -0.33754  -0.33464
  Beta virt. eigenvalues --   -0.02803  -0.00686   0.00514   0.01347   0.01467
  Beta virt. eigenvalues --    0.01960   0.02210   0.03152   0.03601   0.03909
  Beta virt. eigenvalues --    0.04355   0.05199   0.05510   0.05921   0.06299
  Beta virt. eigenvalues --    0.06385   0.06709   0.07910   0.08288   0.08478
  Beta virt. eigenvalues --    0.08952   0.09667   0.09801   0.10200   0.10744
  Beta virt. eigenvalues --    0.11130   0.11391   0.11709   0.12384   0.12964
  Beta virt. eigenvalues --    0.13281   0.13901   0.14099   0.14270   0.14647
  Beta virt. eigenvalues --    0.15001   0.15332   0.15565   0.15592   0.15915
  Beta virt. eigenvalues --    0.16300   0.16604   0.16825   0.17528   0.17837
  Beta virt. eigenvalues --    0.18292   0.18412   0.18642   0.18777   0.19346
  Beta virt. eigenvalues --    0.19927   0.20273   0.20630   0.21522   0.21571
  Beta virt. eigenvalues --    0.22119   0.22341   0.22522   0.23101   0.23189
  Beta virt. eigenvalues --    0.23622   0.23964   0.24157   0.24691   0.25149
  Beta virt. eigenvalues --    0.25565   0.25845   0.26337   0.26436   0.27052
  Beta virt. eigenvalues --    0.27327   0.27702   0.28380   0.28736   0.29637
  Beta virt. eigenvalues --    0.29807   0.30377   0.30654   0.30831   0.31305
  Beta virt. eigenvalues --    0.31828   0.32302   0.32533   0.32999   0.33376
  Beta virt. eigenvalues --    0.33821   0.34254   0.34926   0.35264   0.35457
  Beta virt. eigenvalues --    0.36190   0.36564   0.37488   0.37928   0.38364
  Beta virt. eigenvalues --    0.38566   0.39328   0.39817   0.40200   0.41173
  Beta virt. eigenvalues --    0.41514   0.41701   0.42443   0.43066   0.43919
  Beta virt. eigenvalues --    0.44289   0.44644   0.46115   0.46646   0.47110
  Beta virt. eigenvalues --    0.48766   0.49122   0.49690   0.50512   0.50833
  Beta virt. eigenvalues --    0.52367   0.52960   0.54029   0.54620   0.54873
  Beta virt. eigenvalues --    0.55609   0.55870   0.57473   0.57823   0.58852
  Beta virt. eigenvalues --    0.59977   0.60511   0.61100   0.62001   0.62785
  Beta virt. eigenvalues --    0.63298   0.64191   0.64944   0.65671   0.66003
  Beta virt. eigenvalues --    0.66511   0.67484   0.68023   0.68878   0.69852
  Beta virt. eigenvalues --    0.70124   0.71799   0.72652   0.73641   0.74158
  Beta virt. eigenvalues --    0.74396   0.74895   0.75476   0.76377   0.77072
  Beta virt. eigenvalues --    0.77698   0.79515   0.80399   0.80772   0.81529
  Beta virt. eigenvalues --    0.81866   0.82789   0.84328   0.86028   0.87530
  Beta virt. eigenvalues --    0.88536   0.90116   0.91893   0.94347   0.96458
  Beta virt. eigenvalues --    0.98791   0.99290   1.00369   1.02594   1.03479
  Beta virt. eigenvalues --    1.04819   1.06404   1.07395   1.08491   1.09043
  Beta virt. eigenvalues --    1.10378   1.11006   1.12640   1.14384   1.14970
  Beta virt. eigenvalues --    1.15823   1.16979   1.17782   1.18843   1.20108
  Beta virt. eigenvalues --    1.20451   1.21487   1.22214   1.22671   1.24441
  Beta virt. eigenvalues --    1.25512   1.26723   1.28173   1.28871   1.29220
  Beta virt. eigenvalues --    1.30270   1.31792   1.32453   1.34740   1.35627
  Beta virt. eigenvalues --    1.36555   1.38270   1.39268   1.40151   1.41417
  Beta virt. eigenvalues --    1.42653   1.43815   1.45234   1.45677   1.47543
  Beta virt. eigenvalues --    1.49275   1.50790   1.51582   1.53381   1.54520
  Beta virt. eigenvalues --    1.54957   1.56362   1.56855   1.58332   1.59310
  Beta virt. eigenvalues --    1.59534   1.61144   1.63559   1.64383   1.65875
  Beta virt. eigenvalues --    1.67830   1.69511   1.69689   1.70538   1.70918
  Beta virt. eigenvalues --    1.71669   1.72078   1.72840   1.73774   1.74817
  Beta virt. eigenvalues --    1.75877   1.76290   1.77154   1.77952   1.79557
  Beta virt. eigenvalues --    1.81260   1.82452   1.83169   1.85053   1.86233
  Beta virt. eigenvalues --    1.87515   1.88312   1.88581   1.90359   1.92465
  Beta virt. eigenvalues --    1.93035   1.93513   1.94287   1.96875   1.97776
  Beta virt. eigenvalues --    2.00000   2.02083   2.04054   2.05390   2.06199
  Beta virt. eigenvalues --    2.07663   2.07955   2.08909   2.09502   2.12691
  Beta virt. eigenvalues --    2.13404   2.15401   2.16184   2.17144   2.18444
  Beta virt. eigenvalues --    2.19109   2.20648   2.23494   2.24426   2.26160
  Beta virt. eigenvalues --    2.26952   2.27996   2.30099   2.32242   2.32863
  Beta virt. eigenvalues --    2.35073   2.36136   2.38188   2.40783   2.42022
  Beta virt. eigenvalues --    2.43014   2.44190   2.47238   2.47558   2.50024
  Beta virt. eigenvalues --    2.51743   2.56217   2.59669   2.61325   2.61731
  Beta virt. eigenvalues --    2.63140   2.63155   2.64500   2.65127   2.67064
  Beta virt. eigenvalues --    2.68301   2.69087   2.69368   2.70054   2.71397
  Beta virt. eigenvalues --    2.72366   2.72935   2.74736   2.75872   2.76035
  Beta virt. eigenvalues --    2.78058   2.80545   2.81413   2.81842   2.83327
  Beta virt. eigenvalues --    2.84548   2.86483   2.88236   2.91108   2.94272
  Beta virt. eigenvalues --    2.96398   2.96641   2.99423   3.01115   3.01251
  Beta virt. eigenvalues --    3.02212   3.04390   3.06673   3.08385   3.11847
  Beta virt. eigenvalues --    3.12349   3.12696   3.15107   3.16438   3.16752
  Beta virt. eigenvalues --    3.19409   3.21704   3.23368   3.25852   3.26755
  Beta virt. eigenvalues --    3.28473   3.28916   3.29517   3.31378   3.32168
  Beta virt. eigenvalues --    3.37024   3.37710   3.42714   3.43964   3.45725
  Beta virt. eigenvalues --    3.46485   3.48612   3.49136   3.50941   3.52725
  Beta virt. eigenvalues --    3.66978   3.67213   3.70483   3.72457   3.82765
  Beta virt. eigenvalues --    3.83904   3.86935   3.91140   3.94831   3.95107
  Beta virt. eigenvalues --    3.96340   3.97055   4.02752   4.03983   4.04259
  Beta virt. eigenvalues --    4.05268   4.07499   4.08176   4.10298   4.12407
  Beta virt. eigenvalues --    4.13789   4.15474   4.16597   4.20731   4.22034
  Beta virt. eigenvalues --    4.25822   4.28296   4.32375   4.36527   4.39097
  Beta virt. eigenvalues --    4.48176   4.52075   4.91592   4.91783   4.99357
  Beta virt. eigenvalues --    5.02094   5.16275   5.18317   5.21881   5.25829
  Beta virt. eigenvalues --    5.26191   5.28964   5.48536   5.49518   5.59524
  Beta virt. eigenvalues --    5.60699   5.66376   5.66875   5.84271   5.85249
  Beta virt. eigenvalues --    5.87500   5.90227   6.14940   6.16062   7.67016
  Beta virt. eigenvalues --    7.70812   7.71884   7.85468   7.92748  10.10905
  Beta virt. eigenvalues --   10.22991  10.24854  10.33550  24.21469  24.21896
  Beta virt. eigenvalues --   24.25879  24.28635  24.39326  24.40209  26.38523
  Beta virt. eigenvalues --   26.53854  26.88564  33.03695  36.10843  36.14100
  Beta virt. eigenvalues --   43.79936  43.81500  43.87656  50.49006  50.49293
  Beta virt. eigenvalues --   50.53458  50.54403  50.61644  50.63229 185.54913
  Beta virt. eigenvalues --  217.15971 982.33185
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    7.094399  -2.299143   0.397112  -0.057801   0.017908  -0.030607
     2  C   -2.299143  10.696923  -1.332735   0.118116  -0.008018  -0.114534
     3  C    0.397112  -1.332735   6.058525   0.284096   0.381446   0.489593
     4  H   -0.057801   0.118116   0.284096   0.593930  -0.050402  -0.057686
     5  H    0.017908  -0.008018   0.381446  -0.050402   0.532624  -0.019999
     6  H   -0.030607  -0.114534   0.489593  -0.057686  -0.019999   0.526102
     7  N    0.193146  -1.067150   0.354741  -0.012313  -0.010019   0.040081
     8  H   -0.196833   0.758118  -0.136044   0.017411  -0.015089  -0.017909
     9  H    0.054789  -0.063233  -0.005308   0.008501   0.006088  -0.004046
    10  H   -0.015362   0.005204   0.022732  -0.006971  -0.009477   0.003655
    11  O    0.162381   0.153889  -0.056370  -0.007097  -0.002950   0.019721
    12  H    0.128751  -0.098685  -0.008285   0.001979   0.002948  -0.002670
    13  O    0.334446  -0.061957  -0.044561   0.009433  -0.002870  -0.001315
    14  H   -0.000286  -0.000173   0.000212   0.000205  -0.000008  -0.000006
    15  C   -0.014555   0.014764  -0.003008  -0.001010  -0.000001   0.000063
    16  O    0.023007   0.010267  -0.002492   0.000288   0.000693  -0.000227
    17  H   -0.004573   0.010216  -0.002324  -0.003247   0.000318   0.000003
    18  H   -0.001704   0.004526  -0.000352  -0.000077  -0.000009   0.000014
    19  H    0.000016   0.000149  -0.000140  -0.000026   0.000000   0.000003
    20  C    0.067305  -0.092012   0.013620   0.006637   0.001009  -0.000866
    21  H    0.010107   0.003221   0.000093   0.002930  -0.000120  -0.000318
    22  N    0.087246  -0.094673   0.001764   0.002272   0.001050  -0.000250
    23  C   -0.029341   0.042497  -0.005647  -0.006979  -0.001314   0.001100
    24  H    0.000766  -0.001479   0.000293   0.000029   0.000013  -0.000005
    25  O    0.003215  -0.002286   0.000356  -0.000016   0.000033  -0.000003
    26  H    0.001281  -0.004327   0.001057   0.000175  -0.000093   0.000019
    27  O    0.000477   0.010059  -0.005381   0.003592  -0.000359  -0.000278
    28  O   -0.002068   0.011204  -0.001582  -0.000520  -0.000121   0.000212
    29  H   -0.004142   0.003505   0.000143  -0.000070  -0.000016   0.000098
    30  H    0.004322  -0.019571  -0.004217   0.000626   0.000170  -0.000954
    31  Cu  -0.273484  -0.352651   0.130061  -0.030708  -0.012185   0.007473
    32  Cl   0.065798   0.198098  -0.083212   0.041681  -0.003053  -0.004218
    33  H   -0.000682   0.009654  -0.002091   0.000117   0.000023  -0.000038
    34  H   -0.001760   0.000063   0.000742  -0.001717   0.000376   0.000078
               7          8          9         10         11         12
     1  C    0.193146  -0.196833   0.054789  -0.015362   0.162381   0.128751
     2  C   -1.067150   0.758118  -0.063233   0.005204   0.153889  -0.098685
     3  C    0.354741  -0.136044  -0.005308   0.022732  -0.056370  -0.008285
     4  H   -0.012313   0.017411   0.008501  -0.006971  -0.007097   0.001979
     5  H   -0.010019  -0.015089   0.006088  -0.009477  -0.002950   0.002948
     6  H    0.040081  -0.017909  -0.004046   0.003655   0.019721  -0.002670
     7  N    7.280793  -0.163534   0.298377   0.301829  -0.008752   0.003578
     8  H   -0.163534   0.453284   0.000542   0.007818   0.013226  -0.011768
     9  H    0.298377   0.000542   0.379898  -0.037418  -0.003560   0.004531
    10  H    0.301829   0.007818  -0.037418   0.399715   0.001278  -0.001493
    11  O   -0.008752   0.013226  -0.003560   0.001278   7.780675   0.213834
    12  H    0.003578  -0.011768   0.004531  -0.001493   0.213834   0.439469
    13  O   -0.000041   0.007628  -0.010123   0.002547  -0.087004   0.011020
    14  H    0.001084  -0.000021   0.000083   0.000111   0.000019   0.000005
    15  C   -0.002779   0.000360  -0.001630   0.000460   0.000011  -0.000129
    16  O   -0.053349  -0.001601  -0.001769  -0.001698  -0.000742   0.000511
    17  H   -0.001804   0.000012  -0.000632  -0.001469  -0.000029  -0.000059
    18  H   -0.001258   0.000203  -0.000265   0.000044   0.000026  -0.000022
    19  H   -0.000570   0.000015  -0.000048  -0.000015  -0.000015  -0.000007
    20  C    0.191749  -0.009540   0.004504  -0.012582  -0.000071   0.001774
    21  H    0.003505   0.000507   0.000968   0.001020   0.000057   0.000748
    22  N    0.021263  -0.001642   0.010727  -0.004357  -0.001726   0.000554
    23  C   -0.159668   0.007979  -0.013773   0.013995  -0.000286  -0.001483
    24  H    0.001494  -0.000166   0.000645  -0.000071   0.000015   0.000026
    25  O   -0.000087  -0.000100  -0.000332  -0.000171   0.000041   0.000030
    26  H    0.000619   0.000049   0.000165   0.000783   0.000017  -0.000010
    27  O   -0.075363   0.000148  -0.000492   0.005000   0.000112   0.000069
    28  O   -0.000229   0.000596  -0.000397   0.000466   0.000056  -0.000160
    29  H    0.000263   0.000092  -0.000121   0.000074   0.000717  -0.000230
    30  H   -0.007082   0.000504   0.000846  -0.000411  -0.007737   0.002563
    31  Cu  -0.215157   0.008225   0.025408   0.023923   0.000974  -0.021766
    32  Cl  -0.091689   0.008606   0.007034   0.037949  -0.001767   0.003509
    33  H    0.003591   0.000312  -0.001922  -0.000864   0.000012   0.000024
    34  H   -0.004250  -0.000185   0.002351   0.000928   0.000033   0.000006
              13         14         15         16         17         18
     1  C    0.334446  -0.000286  -0.014555   0.023007  -0.004573  -0.001704
     2  C   -0.061957  -0.000173   0.014764   0.010267   0.010216   0.004526
     3  C   -0.044561   0.000212  -0.003008  -0.002492  -0.002324  -0.000352
     4  H    0.009433   0.000205  -0.001010   0.000288  -0.003247  -0.000077
     5  H   -0.002870  -0.000008  -0.000001   0.000693   0.000318  -0.000009
     6  H   -0.001315  -0.000006   0.000063  -0.000227   0.000003   0.000014
     7  N   -0.000041   0.001084  -0.002779  -0.053349  -0.001804  -0.001258
     8  H    0.007628  -0.000021   0.000360  -0.001601   0.000012   0.000203
     9  H   -0.010123   0.000083  -0.001630  -0.001769  -0.000632  -0.000265
    10  H    0.002547   0.000111   0.000460  -0.001698  -0.001469   0.000044
    11  O   -0.087004   0.000019   0.000011  -0.000742  -0.000029   0.000026
    12  H    0.011020   0.000005  -0.000129   0.000511  -0.000059  -0.000022
    13  O    8.109818   0.000008   0.004824  -0.021210   0.001590  -0.001919
    14  H    0.000008   0.514507   0.400857  -0.002613  -0.009105  -0.031659
    15  C    0.004824   0.400857   6.287350   0.043427   0.005270   0.276729
    16  O   -0.021210  -0.002613   0.043427   7.865296   0.000894   0.001204
    17  H    0.001590  -0.009105   0.005270   0.000894   0.376197   0.006549
    18  H   -0.001919  -0.031659   0.276729   0.001204   0.006549   0.507925
    19  H    0.000027  -0.034161   0.431852  -0.000780   0.000353  -0.031561
    20  C    0.054008   0.018785  -0.094772   0.211327  -0.049431  -0.063999
    21  H   -0.009374   0.002918  -0.042002  -0.013795  -0.025214   0.003906
    22  N   -0.012912  -0.017322   0.128076   0.015279   0.282716  -0.030751
    23  C   -0.009940  -0.059706  -0.586391  -0.061536   0.026508   0.140731
    24  H    0.000538   0.005380   0.023536   0.000675  -0.000206  -0.003804
    25  O    0.000277  -0.002428  -0.021154  -0.046984   0.001953  -0.002272
    26  H    0.001051  -0.000064  -0.032561   0.002786  -0.003826   0.002724
    27  O    0.005934  -0.000084  -0.011087  -0.028570   0.004840  -0.000176
    28  O    0.004655  -0.000072   0.010227   0.002235  -0.001768   0.005994
    29  H   -0.002062   0.000424   0.003870   0.000168  -0.000959  -0.000467
    30  H    0.007731  -0.000049  -0.002379   0.001458   0.000920  -0.001270
    31  Cu   0.052543   0.013643  -0.142318   0.287895   0.029185   0.014511
    32  Cl  -0.014262  -0.002339   0.009413   0.000211   0.036490   0.000848
    33  H    0.000038  -0.000017   0.004566  -0.000535   0.001927  -0.000039
    34  H    0.000226   0.000047   0.001323   0.001964  -0.001910   0.000046
              19         20         21         22         23         24
     1  C    0.000016   0.067305   0.010107   0.087246  -0.029341   0.000766
     2  C    0.000149  -0.092012   0.003221  -0.094673   0.042497  -0.001479
     3  C   -0.000140   0.013620   0.000093   0.001764  -0.005647   0.000293
     4  H   -0.000026   0.006637   0.002930   0.002272  -0.006979   0.000029
     5  H    0.000000   0.001009  -0.000120   0.001050  -0.001314   0.000013
     6  H    0.000003  -0.000866  -0.000318  -0.000250   0.001100  -0.000005
     7  N   -0.000570   0.191749   0.003505   0.021263  -0.159668   0.001494
     8  H    0.000015  -0.009540   0.000507  -0.001642   0.007979  -0.000166
     9  H   -0.000048   0.004504   0.000968   0.010727  -0.013773   0.000645
    10  H   -0.000015  -0.012582   0.001020  -0.004357   0.013995  -0.000071
    11  O   -0.000015  -0.000071   0.000057  -0.001726  -0.000286   0.000015
    12  H   -0.000007   0.001774   0.000748   0.000554  -0.001483   0.000026
    13  O    0.000027   0.054008  -0.009374  -0.012912  -0.009940   0.000538
    14  H   -0.034161   0.018785   0.002918  -0.017322  -0.059706   0.005380
    15  C    0.431852  -0.094772  -0.042002   0.128076  -0.586391   0.023536
    16  O   -0.000780   0.211327  -0.013795   0.015279  -0.061536   0.000675
    17  H    0.000353  -0.049431  -0.025214   0.282716   0.026508  -0.000206
    18  H   -0.031561  -0.063999   0.003906  -0.030751   0.140731  -0.003804
    19  H    0.554830   0.029285  -0.004160   0.033022  -0.116990  -0.001585
    20  C    0.029285   7.477152   0.004057   0.602874  -2.126472   0.027799
    21  H   -0.004160   0.004057   0.387670   0.217276   0.068469   0.001995
    22  N    0.033022   0.602874   0.217276   7.690385  -1.205963   0.012829
    23  C   -0.116990  -2.126472   0.068469  -1.205963   9.299701  -0.044975
    24  H   -0.001585   0.027799   0.001995   0.012829  -0.044975   0.442202
    25  O    0.003729   0.249065  -0.000754  -0.019196   0.056084   0.228032
    26  H   -0.015697  -0.098201   0.009876  -0.098219   0.525479  -0.005142
    27  O    0.000071   0.010317   0.009529  -0.094691   0.006681  -0.000257
    28  O   -0.001918   0.008740  -0.060134   0.059809  -0.032861   0.000704
    29  H    0.000027  -0.006323   0.011544  -0.011247   0.007639  -0.000026
    30  H   -0.000546  -0.007060   0.010781   0.000462   0.010935   0.000344
    31  Cu  -0.003169  -0.784967  -0.058062  -0.560471   0.382647  -0.012537
    32  Cl   0.000127  -0.106296   0.063731   0.046910   0.129056  -0.000554
    33  H    0.000029   0.001787  -0.000012   0.008666   0.002585   0.000003
    34  H   -0.000064  -0.004447  -0.000845   0.005767   0.000150   0.000114
              25         26         27         28         29         30
     1  C    0.003215   0.001281   0.000477  -0.002068  -0.004142   0.004322
     2  C   -0.002286  -0.004327   0.010059   0.011204   0.003505  -0.019571
     3  C    0.000356   0.001057  -0.005381  -0.001582   0.000143  -0.004217
     4  H   -0.000016   0.000175   0.003592  -0.000520  -0.000070   0.000626
     5  H    0.000033  -0.000093  -0.000359  -0.000121  -0.000016   0.000170
     6  H   -0.000003   0.000019  -0.000278   0.000212   0.000098  -0.000954
     7  N   -0.000087   0.000619  -0.075363  -0.000229   0.000263  -0.007082
     8  H   -0.000100   0.000049   0.000148   0.000596   0.000092   0.000504
     9  H   -0.000332   0.000165  -0.000492  -0.000397  -0.000121   0.000846
    10  H   -0.000171   0.000783   0.005000   0.000466   0.000074  -0.000411
    11  O    0.000041   0.000017   0.000112   0.000056   0.000717  -0.007737
    12  H    0.000030  -0.000010   0.000069  -0.000160  -0.000230   0.002563
    13  O    0.000277   0.001051   0.005934   0.004655  -0.002062   0.007731
    14  H   -0.002428  -0.000064  -0.000084  -0.000072   0.000424  -0.000049
    15  C   -0.021154  -0.032561  -0.011087   0.010227   0.003870  -0.002379
    16  O   -0.046984   0.002786  -0.028570   0.002235   0.000168   0.001458
    17  H    0.001953  -0.003826   0.004840  -0.001768  -0.000959   0.000920
    18  H   -0.002272   0.002724  -0.000176   0.005994  -0.000467  -0.001270
    19  H    0.003729  -0.015697   0.000071  -0.001918   0.000027  -0.000546
    20  C    0.249065  -0.098201   0.010317   0.008740  -0.006323  -0.007060
    21  H   -0.000754   0.009876   0.009529  -0.060134   0.011544   0.010781
    22  N   -0.019196  -0.098219  -0.094691   0.059809  -0.011247   0.000462
    23  C    0.056084   0.525479   0.006681  -0.032861   0.007639   0.010935
    24  H    0.228032  -0.005142  -0.000257   0.000704  -0.000026   0.000344
    25  O    7.715065  -0.005192  -0.000460   0.000096   0.000135   0.000208
    26  H   -0.005192   0.398737   0.001141   0.001483   0.000469   0.000473
    27  O   -0.000460   0.001141   7.854372   0.000100  -0.000049   0.000337
    28  O    0.000096   0.001483   0.000100   8.124703   0.244124   0.282472
    29  H    0.000135   0.000469  -0.000049   0.244124   0.418268  -0.003992
    30  H    0.000208   0.000473   0.000337   0.282472  -0.003992   0.401023
    31  Cu  -0.030210   0.009942   0.148967  -0.018172  -0.005191  -0.005510
    32  Cl  -0.000133  -0.001078   0.008120   0.016004  -0.000395   0.007077
    33  H    0.000165  -0.002308   0.319413   0.000042   0.000002   0.000049
    34  H    0.000000   0.002383   0.307769   0.000012   0.000022   0.000038
              31         32         33         34
     1  C   -0.273484   0.065798  -0.000682  -0.001760
     2  C   -0.352651   0.198098   0.009654   0.000063
     3  C    0.130061  -0.083212  -0.002091   0.000742
     4  H   -0.030708   0.041681   0.000117  -0.001717
     5  H   -0.012185  -0.003053   0.000023   0.000376
     6  H    0.007473  -0.004218  -0.000038   0.000078
     7  N   -0.215157  -0.091689   0.003591  -0.004250
     8  H    0.008225   0.008606   0.000312  -0.000185
     9  H    0.025408   0.007034  -0.001922   0.002351
    10  H    0.023923   0.037949  -0.000864   0.000928
    11  O    0.000974  -0.001767   0.000012   0.000033
    12  H   -0.021766   0.003509   0.000024   0.000006
    13  O    0.052543  -0.014262   0.000038   0.000226
    14  H    0.013643  -0.002339  -0.000017   0.000047
    15  C   -0.142318   0.009413   0.004566   0.001323
    16  O    0.287895   0.000211  -0.000535   0.001964
    17  H    0.029185   0.036490   0.001927  -0.001910
    18  H    0.014511   0.000848  -0.000039   0.000046
    19  H   -0.003169   0.000127   0.000029  -0.000064
    20  C   -0.784967  -0.106296   0.001787  -0.004447
    21  H   -0.058062   0.063731  -0.000012  -0.000845
    22  N   -0.560471   0.046910   0.008666   0.005767
    23  C    0.382647   0.129056   0.002585   0.000150
    24  H   -0.012537  -0.000554   0.000003   0.000114
    25  O   -0.030210  -0.000133   0.000165   0.000000
    26  H    0.009942  -0.001078  -0.002308   0.002383
    27  O    0.148967   0.008120   0.319413   0.307769
    28  O   -0.018172   0.016004   0.000042   0.000012
    29  H   -0.005191  -0.000395   0.000002   0.000022
    30  H   -0.005510   0.007077   0.000049   0.000038
    31  Cu  31.330916  -0.780963  -0.043073   0.023324
    32  Cl  -0.780963  18.238039   0.005557   0.005465
    33  H   -0.043073   0.005557   0.383723  -0.025945
    34  H    0.023324   0.005465  -0.025945   0.380419
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.007457   0.001125   0.003295  -0.000221  -0.000135   0.000147
     2  C    0.001125   0.008392  -0.007024  -0.003070   0.001341  -0.000427
     3  C    0.003295  -0.007024   0.002054   0.001225  -0.000698   0.000258
     4  H   -0.000221  -0.003070   0.001225   0.002242  -0.001042  -0.000182
     5  H   -0.000135   0.001341  -0.000698  -0.001042   0.000522   0.000202
     6  H    0.000147  -0.000427   0.000258  -0.000182   0.000202  -0.000143
     7  N   -0.005520  -0.013603   0.000648   0.002689   0.000073  -0.000169
     8  H   -0.000735   0.002162  -0.000150   0.000209  -0.000276  -0.000046
     9  H   -0.000208  -0.000029   0.000459  -0.000226   0.000094   0.000037
    10  H    0.000120   0.001418  -0.000922  -0.000246   0.000188  -0.000045
    11  O    0.000390   0.000797  -0.000312  -0.000298   0.000118   0.000030
    12  H   -0.000235  -0.000118   0.000268  -0.000013   0.000003  -0.000021
    13  O    0.004076   0.002808  -0.001443  -0.000535   0.000083   0.000007
    14  H    0.000069  -0.000017  -0.000007  -0.000001   0.000000   0.000000
    15  C    0.000189   0.000144  -0.000029  -0.000022   0.000002   0.000001
    16  O    0.001616   0.002237  -0.000106  -0.000421   0.000102   0.000022
    17  H   -0.000119  -0.000194   0.000082   0.000064  -0.000012   0.000004
    18  H    0.000049  -0.000002  -0.000001  -0.000003   0.000001   0.000000
    19  H   -0.000061   0.000041   0.000004  -0.000006   0.000001   0.000000
    20  C   -0.001887  -0.003724   0.000460   0.000591  -0.000150  -0.000023
    21  H   -0.000371  -0.000518   0.000039   0.000033  -0.000004   0.000000
    22  N   -0.004441  -0.001184   0.000825   0.000181  -0.000059   0.000007
    23  C    0.002920   0.003961  -0.000753  -0.000381   0.000041   0.000018
    24  H    0.000072  -0.000058  -0.000006   0.000008  -0.000002   0.000000
    25  O    0.000139   0.000068  -0.000008  -0.000016   0.000003   0.000001
    26  H    0.000201   0.000007  -0.000027  -0.000006   0.000002   0.000000
    27  O    0.000383   0.000838  -0.000415  -0.000312   0.000096   0.000004
    28  O    0.000133   0.000168  -0.000021  -0.000086   0.000008   0.000004
    29  H    0.000048   0.000013  -0.000013  -0.000005   0.000001   0.000000
    30  H   -0.000121  -0.000148   0.000058   0.000016  -0.000002   0.000004
    31  Cu   0.004131  -0.015194   0.007425   0.007197  -0.002267   0.000152
    32  Cl   0.001114   0.015415  -0.004183  -0.006742   0.001747   0.000072
    33  H    0.000016   0.000055  -0.000019  -0.000026   0.000012   0.000002
    34  H   -0.000102  -0.000133   0.000049   0.000038  -0.000006  -0.000002
               7          8          9         10         11         12
     1  C   -0.005520  -0.000735  -0.000208   0.000120   0.000390  -0.000235
     2  C   -0.013603   0.002162  -0.000029   0.001418   0.000797  -0.000118
     3  C    0.000648  -0.000150   0.000459  -0.000922  -0.000312   0.000268
     4  H    0.002689   0.000209  -0.000226  -0.000246  -0.000298  -0.000013
     5  H    0.000073  -0.000276   0.000094   0.000188   0.000118   0.000003
     6  H   -0.000169  -0.000046   0.000037  -0.000045   0.000030  -0.000021
     7  N    0.102212  -0.000887   0.000887  -0.002834  -0.000064  -0.000070
     8  H   -0.000887   0.002384  -0.000417   0.000072  -0.000201   0.000023
     9  H    0.000887  -0.000417  -0.002234   0.000342   0.000066  -0.000013
    10  H   -0.002834   0.000072   0.000342  -0.002810  -0.000021   0.000016
    11  O   -0.000064  -0.000201   0.000066  -0.000021   0.000145  -0.000173
    12  H   -0.000070   0.000023  -0.000013   0.000016  -0.000173   0.000054
    13  O   -0.002715   0.000178   0.000237  -0.000005  -0.000368   0.000187
    14  H   -0.000007   0.000000   0.000003  -0.000003  -0.000001   0.000001
    15  C   -0.000080   0.000006  -0.000018   0.000016   0.000006   0.000003
    16  O   -0.006668  -0.000003   0.000376   0.000164   0.000061   0.000051
    17  H   -0.000031  -0.000004  -0.000004   0.000006   0.000001  -0.000002
    18  H   -0.000013   0.000000   0.000002   0.000001  -0.000001   0.000001
    19  H   -0.000038   0.000000   0.000000   0.000003   0.000002   0.000000
    20  C    0.002739  -0.000005  -0.000053  -0.000310  -0.000075  -0.000055
    21  H   -0.000255  -0.000016  -0.000024  -0.000024  -0.000007  -0.000021
    22  N    0.001948  -0.000081  -0.000271   0.000049   0.000100  -0.000073
    23  C    0.000510   0.000146  -0.000185   0.000402  -0.000090   0.000074
    24  H    0.000083   0.000000  -0.000011  -0.000003  -0.000003   0.000000
    25  O   -0.000083   0.000006   0.000020   0.000006   0.000001   0.000003
    26  H    0.000118   0.000002   0.000004  -0.000001  -0.000001   0.000003
    27  O   -0.002457   0.000019   0.000218   0.000019  -0.000001   0.000006
    28  O   -0.000090   0.000003  -0.000004   0.000005   0.000018   0.000004
    29  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000002
    30  H    0.000033  -0.000010  -0.000010   0.000003  -0.000022  -0.000014
    31  Cu   0.015515  -0.000829  -0.002178  -0.000084  -0.000480   0.000125
    32  Cl  -0.024245   0.000088   0.000358   0.001170   0.000203   0.000098
    33  H   -0.000170  -0.000006  -0.000011   0.000030   0.000002   0.000001
    34  H   -0.000115  -0.000007  -0.000001  -0.000015   0.000000  -0.000002
              13         14         15         16         17         18
     1  C    0.004076   0.000069   0.000189   0.001616  -0.000119   0.000049
     2  C    0.002808  -0.000017   0.000144   0.002237  -0.000194  -0.000002
     3  C   -0.001443  -0.000007  -0.000029  -0.000106   0.000082  -0.000001
     4  H   -0.000535  -0.000001  -0.000022  -0.000421   0.000064  -0.000003
     5  H    0.000083   0.000000   0.000002   0.000102  -0.000012   0.000001
     6  H    0.000007   0.000000   0.000001   0.000022   0.000004   0.000000
     7  N   -0.002715  -0.000007  -0.000080  -0.006668  -0.000031  -0.000013
     8  H    0.000178   0.000000   0.000006  -0.000003  -0.000004   0.000000
     9  H    0.000237   0.000003  -0.000018   0.000376  -0.000004   0.000002
    10  H   -0.000005  -0.000003   0.000016   0.000164   0.000006   0.000001
    11  O   -0.000368  -0.000001   0.000006   0.000061   0.000001  -0.000001
    12  H    0.000187   0.000001   0.000003   0.000051  -0.000002   0.000001
    13  O    0.000069  -0.000008   0.000182   0.002137  -0.000086   0.000013
    14  H   -0.000008  -0.000027  -0.000037  -0.000058   0.000106   0.000017
    15  C    0.000182  -0.000037   0.001205  -0.000083  -0.000241  -0.000094
    16  O    0.002137  -0.000058  -0.000083   0.060889  -0.000156   0.000048
    17  H   -0.000086   0.000106  -0.000241  -0.000156  -0.002892  -0.000025
    18  H    0.000013   0.000017  -0.000094   0.000048  -0.000025  -0.000127
    19  H    0.000047   0.000028   0.000137   0.000312  -0.000095   0.000021
    20  C   -0.002006   0.000573  -0.001742  -0.004528   0.000279  -0.000218
    21  H   -0.000181  -0.000096   0.000496   0.000042   0.000094  -0.000053
    22  N   -0.000303   0.000133  -0.001434  -0.008221  -0.001855   0.000036
    23  C    0.000253   0.000143   0.003393   0.000551   0.000656   0.000532
    24  H   -0.000065  -0.000083  -0.000445  -0.000464   0.000045  -0.000022
    25  O    0.000072  -0.000028   0.000073   0.000737  -0.000030   0.000013
    26  H   -0.000018  -0.000149  -0.000037  -0.000204   0.000136  -0.000008
    27  O   -0.000082  -0.000007   0.000199   0.002616  -0.000153   0.000007
    28  O    0.000299  -0.000020   0.000017   0.000102  -0.000063   0.000010
    29  H   -0.000019  -0.000018   0.000042   0.000003   0.000006  -0.000003
    30  H   -0.000198   0.000002  -0.000005  -0.000045   0.000010  -0.000005
    31  Cu  -0.005993  -0.000350  -0.001946  -0.032114   0.002777  -0.000390
    32  Cl   0.005212   0.000050   0.001160   0.006345  -0.002191   0.000100
    33  H    0.000024  -0.000005  -0.000003   0.000057  -0.000011   0.000002
    34  H    0.000010   0.000008  -0.000003   0.000027  -0.000016   0.000000
              19         20         21         22         23         24
     1  C   -0.000061  -0.001887  -0.000371  -0.004441   0.002920   0.000072
     2  C    0.000041  -0.003724  -0.000518  -0.001184   0.003961  -0.000058
     3  C    0.000004   0.000460   0.000039   0.000825  -0.000753  -0.000006
     4  H   -0.000006   0.000591   0.000033   0.000181  -0.000381   0.000008
     5  H    0.000001  -0.000150  -0.000004  -0.000059   0.000041  -0.000002
     6  H    0.000000  -0.000023   0.000000   0.000007   0.000018   0.000000
     7  N   -0.000038   0.002739  -0.000255   0.001948   0.000510   0.000083
     8  H    0.000000  -0.000005  -0.000016  -0.000081   0.000146   0.000000
     9  H    0.000000  -0.000053  -0.000024  -0.000271  -0.000185  -0.000011
    10  H    0.000003  -0.000310  -0.000024   0.000049   0.000402  -0.000003
    11  O    0.000002  -0.000075  -0.000007   0.000100  -0.000090  -0.000003
    12  H    0.000000  -0.000055  -0.000021  -0.000073   0.000074   0.000000
    13  O    0.000047  -0.002006  -0.000181  -0.000303   0.000253  -0.000065
    14  H    0.000028   0.000573  -0.000096   0.000133   0.000143  -0.000083
    15  C    0.000137  -0.001742   0.000496  -0.001434   0.003393  -0.000445
    16  O    0.000312  -0.004528   0.000042  -0.008221   0.000551  -0.000464
    17  H   -0.000095   0.000279   0.000094  -0.001855   0.000656   0.000045
    18  H    0.000021  -0.000218  -0.000053   0.000036   0.000532  -0.000022
    19  H    0.001882  -0.001923  -0.000033  -0.000300   0.000320  -0.000540
    20  C   -0.001923   0.002247  -0.001410   0.000335   0.000854   0.002258
    21  H   -0.000033  -0.001410  -0.003913  -0.001262   0.003493   0.000007
    22  N   -0.000300   0.000335  -0.001262   0.106196  -0.003292   0.000385
    23  C    0.000320   0.000854   0.003493  -0.003292  -0.006273  -0.000290
    24  H   -0.000540   0.002258   0.000007   0.000385  -0.000290   0.001334
    25  O    0.000667  -0.002091  -0.000102   0.000167  -0.001063  -0.001609
    26  H    0.000320   0.001475  -0.000038   0.001669  -0.001255  -0.000158
    27  O    0.000049  -0.002489  -0.000155  -0.001325   0.001215  -0.000082
    28  O    0.000027  -0.000445   0.000311   0.000326   0.000338  -0.000020
    29  H    0.000017  -0.000023  -0.000147   0.000120   0.000066  -0.000006
    30  H   -0.000013   0.000095  -0.000041  -0.000051  -0.000025   0.000008
    31  Cu   0.000073   0.029413   0.001296   0.003250  -0.021380   0.000611
    32  Cl   0.000149  -0.012531  -0.001048  -0.016539   0.012412  -0.000135
    33  H    0.000017  -0.000211  -0.000014  -0.000134   0.000269  -0.000025
    34  H   -0.000013   0.000011  -0.000014  -0.000291   0.000122   0.000012
              25         26         27         28         29         30
     1  C    0.000139   0.000201   0.000383   0.000133   0.000048  -0.000121
     2  C    0.000068   0.000007   0.000838   0.000168   0.000013  -0.000148
     3  C   -0.000008  -0.000027  -0.000415  -0.000021  -0.000013   0.000058
     4  H   -0.000016  -0.000006  -0.000312  -0.000086  -0.000005   0.000016
     5  H    0.000003   0.000002   0.000096   0.000008   0.000001  -0.000002
     6  H    0.000001   0.000000   0.000004   0.000004   0.000000   0.000004
     7  N   -0.000083   0.000118  -0.002457  -0.000090  -0.000001   0.000033
     8  H    0.000006   0.000002   0.000019   0.000003   0.000000  -0.000010
     9  H    0.000020   0.000004   0.000218  -0.000004   0.000000  -0.000010
    10  H    0.000006  -0.000001   0.000019   0.000005   0.000000   0.000003
    11  O    0.000001  -0.000001  -0.000001   0.000018   0.000000  -0.000022
    12  H    0.000003   0.000003   0.000006   0.000004   0.000002  -0.000014
    13  O    0.000072  -0.000018  -0.000082   0.000299  -0.000019  -0.000198
    14  H   -0.000028  -0.000149  -0.000007  -0.000020  -0.000018   0.000002
    15  C    0.000073  -0.000037   0.000199   0.000017   0.000042  -0.000005
    16  O    0.000737  -0.000204   0.002616   0.000102   0.000003  -0.000045
    17  H   -0.000030   0.000136  -0.000153  -0.000063   0.000006   0.000010
    18  H    0.000013  -0.000008   0.000007   0.000010  -0.000003  -0.000005
    19  H    0.000667   0.000320   0.000049   0.000027   0.000017  -0.000013
    20  C   -0.002091   0.001475  -0.002489  -0.000445  -0.000023   0.000095
    21  H   -0.000102  -0.000038  -0.000155   0.000311  -0.000147  -0.000041
    22  N    0.000167   0.001669  -0.001325   0.000326   0.000120  -0.000051
    23  C   -0.001063  -0.001255   0.001215   0.000338   0.000066  -0.000025
    24  H   -0.001609  -0.000158  -0.000082  -0.000020  -0.000006   0.000008
    25  O    0.003032  -0.000099   0.000139   0.000013   0.000002  -0.000001
    26  H   -0.000099  -0.000698  -0.000050  -0.000010  -0.000007   0.000002
    27  O    0.000139  -0.000050  -0.000422   0.000004   0.000001   0.000001
    28  O    0.000013  -0.000010   0.000004  -0.000381   0.000185  -0.000187
    29  H    0.000002  -0.000007   0.000001   0.000185  -0.000188   0.000014
    30  H   -0.000001   0.000002   0.000001  -0.000187   0.000014   0.000142
    31  Cu  -0.000820  -0.001644  -0.003495  -0.001498  -0.000182   0.000771
    32  Cl   0.000238   0.000247   0.006495   0.000729   0.000067  -0.000275
    33  H    0.000030  -0.000014   0.000123   0.000001   0.000000  -0.000001
    34  H    0.000002   0.000073   0.000258   0.000000   0.000001  -0.000003
              31         32         33         34
     1  C    0.004131   0.001114   0.000016  -0.000102
     2  C   -0.015194   0.015415   0.000055  -0.000133
     3  C    0.007425  -0.004183  -0.000019   0.000049
     4  H    0.007197  -0.006742  -0.000026   0.000038
     5  H   -0.002267   0.001747   0.000012  -0.000006
     6  H    0.000152   0.000072   0.000002  -0.000002
     7  N    0.015515  -0.024245  -0.000170  -0.000115
     8  H   -0.000829   0.000088  -0.000006  -0.000007
     9  H   -0.002178   0.000358  -0.000011  -0.000001
    10  H   -0.000084   0.001170   0.000030  -0.000015
    11  O   -0.000480   0.000203   0.000002   0.000000
    12  H    0.000125   0.000098   0.000001  -0.000002
    13  O   -0.005993   0.005212   0.000024   0.000010
    14  H   -0.000350   0.000050  -0.000005   0.000008
    15  C   -0.001946   0.001160  -0.000003  -0.000003
    16  O   -0.032114   0.006345   0.000057   0.000027
    17  H    0.002777  -0.002191  -0.000011  -0.000016
    18  H   -0.000390   0.000100   0.000002   0.000000
    19  H    0.000073   0.000149   0.000017  -0.000013
    20  C    0.029413  -0.012531  -0.000211   0.000011
    21  H    0.001296  -0.001048  -0.000014  -0.000014
    22  N    0.003250  -0.016539  -0.000134  -0.000291
    23  C   -0.021380   0.012412   0.000269   0.000122
    24  H    0.000611  -0.000135  -0.000025   0.000012
    25  O   -0.000820   0.000238   0.000030   0.000002
    26  H   -0.001644   0.000247  -0.000014   0.000073
    27  O   -0.003495   0.006495   0.000123   0.000258
    28  O   -0.001498   0.000729   0.000001   0.000000
    29  H   -0.000182   0.000067   0.000000   0.000001
    30  H    0.000771  -0.000275  -0.000001  -0.000003
    31  Cu   0.898166  -0.098892  -0.000333   0.001018
    32  Cl  -0.098892   0.173449   0.000298  -0.000870
    33  H   -0.000333   0.000298  -0.000207  -0.000011
    34  H    0.001018  -0.000870  -0.000011  -0.000322
 Mulliken charges and spin densities:
               1          2
     1  C    0.285871  -0.001379
     2  C   -0.437846  -0.004454
     3  C   -0.442834   0.001012
     4  H    0.144619   0.000633
     5  H    0.191403  -0.000013
     6  H    0.167715  -0.000088
     7  N    0.178982   0.067340
     8  H    0.268797   0.001626
     9  H    0.339609  -0.002796
    10  H    0.262828  -0.003292
    11  O   -0.168990  -0.000179
    12  H    0.330840   0.000110
    13  O   -0.328792   0.001870
    14  H    0.201824   0.000214
    15  C   -0.691201   0.001052
    16  O   -0.231684   0.025424
    17  H    0.320614  -0.003915
    18  H    0.205626  -0.000113
    19  H    0.157917   0.001097
    20  C    0.475247   0.005429
    21  H    0.399883  -0.003937
    22  N   -0.075527   0.074610
    23  C   -0.258912  -0.002298
    24  H    0.323377   0.000797
    25  O   -0.126705  -0.000519
    26  H    0.306009  -0.000166
    27  O   -0.479799   0.001248
    28  O   -0.653930  -0.000121
    29  H    0.343707  -0.000028
    30  H    0.327442  -0.000017
    31  Cu  -0.139043   0.781849
    32  Cl  -0.839762   0.059563
    33  H    0.335241  -0.000262
    34  H    0.307477  -0.000297
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.285871  -0.001379
     2  C   -0.169049  -0.002828
     3  C    0.060903   0.001545
     7  N    0.781419   0.061251
    11  O    0.161850  -0.000069
    13  O   -0.328792   0.001870
    15  C   -0.125834   0.002250
    16  O   -0.231684   0.025424
    20  C    0.475247   0.005429
    22  N    0.644970   0.066758
    23  C    0.047096  -0.002464
    25  O    0.196672   0.000278
    27  O    0.162918   0.000689
    28  O    0.017219  -0.000166
    31  Cu  -0.139043   0.781849
    32  Cl  -0.839762   0.059563
 APT charges:
               1
     1  C    1.596967
     2  C    0.268860
     3  C    0.022169
     4  H    0.048923
     5  H    0.008109
     6  H    0.014509
     7  N   -0.684158
     8  H   -0.015519
     9  H    0.243634
    10  H    0.251269
    11  O   -0.969526
    12  H    0.427434
    13  O   -1.192880
    14  H    0.023141
    15  C    0.008538
    16  O   -1.196051
    17  H    0.251363
    18  H    0.019820
    19  H   -0.010958
    20  C    1.615940
    21  H    0.378821
    22  N   -0.735340
    23  C    0.288292
    24  H    0.448678
    25  O   -0.980610
    26  H    0.031509
    27  O   -0.800655
    28  O   -0.819218
    29  H    0.352315
    30  H    0.446063
    31  Cu   1.862310
    32  Cl  -0.945599
    33  H    0.364871
    34  H    0.376975
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.596967
     2  C    0.253341
     3  C    0.093711
     7  N   -0.189255
    11  O   -0.542092
    13  O   -1.192880
    15  C    0.040541
    16  O   -1.196051
    20  C    1.615940
    22  N   -0.105156
    23  C    0.319801
    25  O   -0.531932
    27  O   -0.058809
    28  O   -0.020840
    31  Cu   1.862310
    32  Cl  -0.945599
 Electronic spatial extent (au):  <R**2>=           4675.3842
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              3.3016    Y=              1.6332    Z=             -8.6788  Tot=              9.4281
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -40.8432   YY=            -90.1945   ZZ=           -104.4054
   XY=             -8.3228   XZ=             20.8318   YZ=             18.8091
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             37.6378   YY=            -11.7135   ZZ=            -25.9244
   XY=             -8.3228   XZ=             20.8318   YZ=             18.8091
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             35.6613  YYY=            -17.8853  ZZZ=            -29.8460  XYY=             14.3832
  XXY=             52.1120  XXZ=            -59.8028  XZZ=              9.6342  YZZ=             15.8236
  YYZ=            -25.8834  XYZ=              5.4404
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2200.7546 YYYY=          -1163.9276 ZZZZ=          -1060.6687 XXXY=            -83.5009
 XXXZ=             42.9525 YYYX=            -63.3637 YYYZ=            210.6549 ZZZX=             99.4301
 ZZZY=            167.2946 XXYY=           -664.3880 XXZZ=           -636.3721 YYZZ=           -321.6323
 XXYZ=            -38.7625 YYXZ=             77.7512 ZZXY=            -33.9842
 N-N= 1.990864224302D+03 E-N=-1.085771922807D+04  KE= 2.896618563268D+03
  Exact polarizability: 196.521   5.041 164.444   4.863  -7.090 167.410
 Approx polarizability: 166.230   1.956 146.583   4.539  -5.080 150.005
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00061       0.68098       0.24299       0.22715
     2  C(13)             -0.00190      -2.13042      -0.76019      -0.71063
     3  C(13)             -0.00004      -0.04788      -0.01708      -0.01597
     4  H(1)              -0.00001      -0.05757      -0.02054      -0.01920
     5  H(1)              -0.00001      -0.06123      -0.02185      -0.02043
     6  H(1)               0.00002       0.07371       0.02630       0.02459
     7  N(14)              0.06351      20.52158       7.32261       6.84526
     8  H(1)               0.00090       4.00718       1.42986       1.33665
     9  H(1)              -0.00107      -4.78389      -1.70701      -1.59573
    10  H(1)              -0.00134      -5.99899      -2.14059      -2.00105
    11  O(17)             -0.00008       0.05081       0.01813       0.01695
    12  H(1)               0.00003       0.15007       0.05355       0.05006
    13  O(17)              0.00055      -0.33195      -0.11845      -0.11073
    14  H(1)               0.00019       0.84464       0.30139       0.28174
    15  C(13)              0.00177       1.99516       0.71192       0.66551
    16  O(17)              0.05141     -31.16235     -11.11950     -10.39464
    17  H(1)              -0.00159      -7.10151      -2.53400      -2.36881
    18  H(1)              -0.00004      -0.16469      -0.05877      -0.05493
    19  H(1)               0.00051       2.30053       0.82089       0.76737
    20  C(13)             -0.00219      -2.46301      -0.87886      -0.82157
    21  H(1)              -0.00130      -5.83028      -2.08039      -1.94477
    22  N(14)              0.06942      22.43137       8.00407       7.48230
    23  C(13)             -0.00248      -2.78552      -0.99394      -0.92915
    24  H(1)               0.00035       1.56100       0.55701       0.52070
    25  O(17)              0.00384      -2.32782      -0.83062      -0.77648
    26  H(1)              -0.00003      -0.13260      -0.04731      -0.04423
    27  O(17)             -0.00143       0.86960       0.31029       0.29007
    28  O(17)             -0.00050       0.30241       0.10791       0.10087
    29  H(1)              -0.00001      -0.05797      -0.02068      -0.01934
    30  H(1)               0.00000       0.02091       0.00746       0.00697
    31  Cu(63)            -0.22761    -269.96519     -96.33029     -90.05069
    32  Cl(35)             0.05136      22.51770       8.03488       7.51110
    33  H(1)              -0.00007      -0.30826      -0.11000      -0.10283
    34  H(1)              -0.00002      -0.06865      -0.02450      -0.02290
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.000882      0.004183     -0.005065
     2   Atom        0.006558     -0.001691     -0.004867
     3   Atom        0.005084     -0.002609     -0.002475
     4   Atom        0.005948     -0.003447     -0.002502
     5   Atom        0.003608     -0.001933     -0.001675
     6   Atom        0.002512     -0.001168     -0.001344
     7   Atom        0.039459     -0.075284      0.035825
     8   Atom        0.002002     -0.001320     -0.000682
     9   Atom       -0.002759     -0.013760      0.016519
    10   Atom        0.005141      0.000061     -0.005203
    11   Atom        0.000402      0.001339     -0.001741
    12   Atom        0.000547      0.000609     -0.001156
    13   Atom       -0.002148      0.013626     -0.011478
    14   Atom        0.002479     -0.001692     -0.000787
    15   Atom        0.003927     -0.000814     -0.003113
    16   Atom       -0.014002     -0.034750      0.048753
    17   Atom        0.002573     -0.005380      0.002807
    18   Atom        0.001369      0.000357     -0.001726
    19   Atom        0.002102     -0.000970     -0.001132
    20   Atom        0.009253     -0.009919      0.000666
    21   Atom       -0.001639      0.000223      0.001416
    22   Atom        0.089515     -0.072148     -0.017368
    23   Atom        0.009453     -0.006373     -0.003081
    24   Atom        0.001728     -0.001058     -0.000670
    25   Atom        0.006835     -0.005686     -0.001149
    26   Atom        0.007303     -0.003840     -0.003463
    27   Atom       -0.007349      0.013414     -0.006065
    28   Atom       -0.002249      0.001853      0.000395
    29   Atom       -0.001192      0.001050      0.000142
    30   Atom       -0.002830      0.003914     -0.001085
    31   Atom        1.873655     -2.723594      0.849938
    32   Atom       -0.113129     -0.026143      0.139272
    33   Atom       -0.003237      0.002791      0.000446
    34   Atom       -0.004420      0.009128     -0.004707
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.006100      0.001872      0.000942
     2   Atom       -0.006511      0.003847     -0.001658
     3   Atom       -0.001036     -0.000133      0.000001
     4   Atom       -0.000402     -0.002130     -0.000151
     5   Atom        0.000574      0.000707     -0.000027
     6   Atom       -0.001100     -0.000130     -0.000005
     7   Atom        0.003438      0.112318      0.002021
     8   Atom       -0.002629      0.002883     -0.001382
     9   Atom        0.000719      0.007590     -0.001747
    10   Atom        0.011668      0.010809      0.004078
    11   Atom       -0.002583      0.000299     -0.000065
    12   Atom       -0.001822      0.000372     -0.000329
    13   Atom       -0.015486     -0.002924      0.004859
    14   Atom        0.001049      0.001870      0.000310
    15   Atom        0.004128      0.000880      0.000076
    16   Atom        0.051562     -0.100185     -0.067573
    17   Atom       -0.004056      0.014991     -0.009380
    18   Atom        0.002555      0.000842      0.000663
    19   Atom        0.001050     -0.000132      0.000075
    20   Atom        0.005427     -0.001424     -0.006908
    21   Atom        0.005174      0.009444      0.013874
    22   Atom        0.049992      0.111484      0.030628
    23   Atom        0.004576     -0.002390     -0.002403
    24   Atom        0.001316     -0.001348     -0.000639
    25   Atom        0.003673     -0.003119     -0.002810
    26   Atom       -0.001972     -0.001182      0.000496
    27   Atom       -0.010287     -0.004523      0.009854
    28   Atom        0.001198      0.000964      0.003574
    29   Atom        0.000561      0.000449      0.001901
    30   Atom        0.000173      0.000116      0.003543
    31   Atom        1.514306      1.847695     -1.225137
    32   Atom        0.136319     -0.189088     -0.255520
    33   Atom       -0.003165     -0.002558      0.006002
    34   Atom       -0.003444     -0.000793      0.002590
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0066    -0.884    -0.315    -0.295 -0.4826 -0.3437  0.8056
     1 C(13)  Bbb    -0.0023    -0.305    -0.109    -0.102  0.6273  0.5062  0.5918
              Bcc     0.0089     1.189     0.424     0.397 -0.6112  0.7909 -0.0287
 
              Baa    -0.0061    -0.822    -0.293    -0.274 -0.3983 -0.2554  0.8810
     2 C(13)  Bbb    -0.0051    -0.684    -0.244    -0.228  0.3423  0.8497  0.4011
              Bcc     0.0112     1.506     0.537     0.502  0.8510 -0.4613  0.2510
 
              Baa    -0.0027    -0.369    -0.132    -0.123  0.1319  0.9895  0.0591
     3 C(13)  Bbb    -0.0025    -0.332    -0.119    -0.111  0.0093 -0.0609  0.9981
              Bcc     0.0052     0.701     0.250     0.234  0.9912 -0.1311 -0.0172
 
              Baa    -0.0036    -1.901    -0.678    -0.634  0.1235  0.9174  0.3782
     4 H(1)   Bbb    -0.0029    -1.550    -0.553    -0.517  0.1977 -0.3963  0.8966
              Bcc     0.0065     3.451     1.231     1.151  0.9724 -0.0360 -0.2304
 
              Baa    -0.0020    -1.082    -0.386    -0.361 -0.1379  0.9280  0.3460
     5 H(1)   Bbb    -0.0017    -0.923    -0.329    -0.308 -0.0845 -0.3591  0.9295
              Bcc     0.0038     2.005     0.715     0.669  0.9868  0.0989  0.1279
 
              Baa    -0.0015    -0.791    -0.282    -0.264  0.2632  0.9231  0.2804
     6 H(1)   Bbb    -0.0013    -0.713    -0.254    -0.238 -0.0470 -0.2780  0.9594
              Bcc     0.0028     1.504     0.537     0.502  0.9636 -0.2657 -0.0298
 
              Baa    -0.0760    -2.933    -1.047    -0.978 -0.4183  0.8129  0.4053
     7 N(14)  Bbb    -0.0740    -2.854    -1.018    -0.952 -0.5630 -0.5822  0.5866
              Bcc     0.1500     5.787     2.065     1.930  0.7127  0.0172  0.7012
 
              Baa    -0.0028    -1.511    -0.539    -0.504  0.5931  0.7384 -0.3210
     8 H(1)   Bbb    -0.0024    -1.257    -0.449    -0.419 -0.2199  0.5321  0.8176
              Bcc     0.0052     2.768     0.988     0.923  0.7745 -0.4144  0.4779
 
              Baa    -0.0140    -7.471    -2.666    -2.492 -0.1219  0.9887  0.0869
     9 H(1)   Bbb    -0.0052    -2.778    -0.991    -0.927  0.9378  0.1434 -0.3161
              Bcc     0.0192    10.249     3.657     3.419  0.3250 -0.0430  0.9447
 
              Baa    -0.0131    -6.969    -2.487    -2.325 -0.6336  0.3489  0.6905
    10 H(1)   Bbb    -0.0064    -3.440    -1.227    -1.147 -0.2229  0.7724 -0.5948
              Bcc     0.0195    10.409     3.714     3.472  0.7408  0.5308  0.4116
 
              Baa    -0.0019     0.140     0.050     0.047 -0.5648 -0.4308  0.7039
    11 O(17)  Bbb    -0.0016     0.113     0.040     0.038  0.5191  0.4776  0.7088
              Bcc     0.0035    -0.254    -0.091    -0.085 -0.6415  0.7657 -0.0461
 
              Baa    -0.0013    -0.678    -0.242    -0.226  0.6270  0.5039 -0.5941
    12 H(1)   Bbb    -0.0012    -0.639    -0.228    -0.213  0.3510  0.4981  0.7929
              Bcc     0.0025     1.317     0.470     0.439 -0.6955  0.7057 -0.1354
 
              Baa    -0.0124     0.896     0.320     0.299  0.0300 -0.1662  0.9856
    13 O(17)  Bbb    -0.0116     0.842     0.300     0.281  0.8561  0.5132  0.0605
              Bcc     0.0240    -1.738    -0.620    -0.580 -0.5159  0.8420  0.1577
 
              Baa    -0.0020    -1.056    -0.377    -0.352 -0.3314  0.8991  0.2859
    14 H(1)   Bbb    -0.0016    -0.839    -0.299    -0.280 -0.3016 -0.3881  0.8709
              Bcc     0.0036     1.896     0.676     0.632  0.8940  0.2024  0.3997
 
              Baa    -0.0036    -0.479    -0.171    -0.160 -0.4083  0.5932  0.6939
    15 C(13)  Bbb    -0.0028    -0.378    -0.135    -0.126  0.2946 -0.6338  0.7152
              Bcc     0.0064     0.857     0.306     0.286  0.8640  0.4964  0.0840
 
              Baa    -0.0877     6.349     2.265     2.118  0.8225 -0.0826  0.5628
    16 O(17)  Bbb    -0.0718     5.195     1.854     1.733 -0.1647  0.9124  0.3746
              Bcc     0.1595   -11.544    -4.119    -3.851 -0.5445 -0.4008  0.7368
 
              Baa    -0.0145    -7.738    -2.761    -2.581 -0.4997  0.5029  0.7053
    17 H(1)   Bbb    -0.0066    -3.546    -1.265    -1.183  0.5900  0.7937 -0.1480
              Bcc     0.0211    11.284     4.026     3.764  0.6342 -0.3421  0.6933
 
              Baa    -0.0019    -1.035    -0.369    -0.345 -0.2163 -0.0412  0.9755
    18 H(1)   Bbb    -0.0017    -0.928    -0.331    -0.310 -0.6147  0.7819 -0.1033
              Bcc     0.0037     1.963     0.701     0.655  0.7585  0.6220  0.1944
 
              Baa    -0.0014    -0.721    -0.257    -0.241 -0.2750  0.8471 -0.4548
    19 H(1)   Bbb    -0.0011    -0.576    -0.205    -0.192 -0.1091  0.4425  0.8901
              Bcc     0.0024     1.297     0.463     0.432  0.9552  0.2944 -0.0292
 
              Baa    -0.0141    -1.895    -0.676    -0.632 -0.1838  0.8972  0.4014
    20 C(13)  Bbb     0.0024     0.320     0.114     0.107  0.4148 -0.2994  0.8592
              Bcc     0.0117     1.575     0.562     0.525  0.8911  0.3245 -0.3171
 
              Baa    -0.0140    -7.459    -2.662    -2.488 -0.3082 -0.6049  0.7342
    21 H(1)   Bbb    -0.0058    -3.108    -1.109    -1.037  0.8435 -0.5307 -0.0832
              Bcc     0.0198    10.567     3.771     3.525  0.4400  0.5936  0.6738
 
              Baa    -0.0878    -3.388    -1.209    -1.130 -0.5670  0.3667  0.7376
    22 N(14)  Bbb    -0.0858    -3.311    -1.181    -1.104  0.0188  0.9009 -0.4335
              Bcc     0.1737     6.699     2.390     2.234  0.8235  0.2320  0.5177
 
              Baa    -0.0082    -1.103    -0.394    -0.368 -0.1922  0.9202  0.3409
    23 C(13)  Bbb    -0.0031    -0.412    -0.147    -0.137  0.2784 -0.2820  0.9181
              Bcc     0.0113     1.514     0.540     0.505  0.9411  0.2713 -0.2020
 
              Baa    -0.0016    -0.857    -0.306    -0.286 -0.2641  0.9302  0.2550
    24 H(1)   Bbb    -0.0013    -0.678    -0.242    -0.226  0.4490 -0.1154  0.8861
              Bcc     0.0029     1.535     0.548     0.512  0.8536  0.3484 -0.3872
 
              Baa    -0.0074     0.533     0.190     0.178 -0.1660  0.9271  0.3359
    25 O(17)  Bbb    -0.0019     0.134     0.048     0.045  0.4169 -0.2427  0.8759
              Bcc     0.0092    -0.667    -0.238    -0.222  0.8936  0.2855 -0.3463
 
              Baa    -0.0043    -2.293    -0.818    -0.765  0.1174  0.9179 -0.3790
    26 H(1)   Bbb    -0.0035    -1.859    -0.663    -0.620  0.1661  0.3581  0.9188
              Bcc     0.0078     4.152     1.481     1.385  0.9791 -0.1709 -0.1104
 
              Baa    -0.0117     0.846     0.302     0.282  0.9258  0.2792  0.2549
    27 O(17)  Bbb    -0.0102     0.735     0.262     0.245 -0.1182 -0.4265  0.8967
              Bcc     0.0219    -1.581    -0.564    -0.527 -0.3591  0.8603  0.3618
 
              Baa    -0.0026     0.186     0.066     0.062  0.9557 -0.2916  0.0409
    28 O(17)  Bbb    -0.0025     0.182     0.065     0.061 -0.2115 -0.5830  0.7844
              Bcc     0.0051    -0.369    -0.132    -0.123  0.2050  0.7583  0.6189
 
              Baa    -0.0014    -0.725    -0.259    -0.242 -0.1355 -0.5941  0.7929
    29 H(1)   Bbb    -0.0013    -0.707    -0.252    -0.236  0.9739 -0.2272 -0.0038
              Bcc     0.0027     1.432     0.511     0.478  0.1824  0.7716  0.6094
 
              Baa    -0.0029    -1.562    -0.557    -0.521 -0.2404 -0.4416  0.8644
    30 H(1)   Bbb    -0.0028    -1.509    -0.539    -0.503  0.9704 -0.1315  0.2027
              Bcc     0.0058     3.071     1.096     1.024  0.0241  0.8875  0.4601
 
              Baa    -3.8426  -544.044  -194.129  -181.474 -0.3463  0.8653  0.3623
    31 Cu(63) Bbb     0.5216    73.846    26.350    24.632 -0.4583 -0.4930  0.7395
              Bcc     3.3210   470.198   167.778   156.841  0.8185  0.0901  0.5674
 
              Baa    -0.2143   -11.215    -4.002    -3.741  0.8528  0.0825  0.5157
    32 Cl(35) Bbb    -0.2116   -11.077    -3.953    -3.695 -0.3395  0.8380  0.4272
              Bcc     0.4259    22.292     7.954     7.436 -0.3969 -0.5394  0.7426
 
              Baa    -0.0046    -2.452    -0.875    -0.818  0.8921  0.4452 -0.0775
    33 H(1)   Bbb    -0.0045    -2.392    -0.854    -0.798  0.3253 -0.5136  0.7940
              Bcc     0.0091     4.844     1.728     1.616 -0.3137  0.7335  0.6030
 
              Baa    -0.0054    -2.873    -1.025    -0.958  0.7688  0.0690  0.6357
    34 H(1)   Bbb    -0.0051    -2.695    -0.962    -0.899 -0.5962 -0.2821  0.7517
              Bcc     0.0104     5.568     1.987     1.857 -0.2312  0.9569  0.1758
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Wed May 19 18:53:34 2021, MaxMem=  4294967296 cpu:        40.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     244
 Leave Link  701 at Wed May 19 18:54:09 2021, MaxMem=  4294967296 cpu:       413.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed May 19 18:54:09 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed May 19 19:03:30 2021, MaxMem=  4294967296 cpu:      6861.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.29896712D+00 6.42532729D-01-3.41449869D+00
 Polarizability= 1.96521092D+02 5.04070926D+00 1.64444056D+02
                 4.86263089D+00-7.08966907D+00 1.67410113D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.002196467   -0.000491929   -0.001777541
      2        6          -0.000002205   -0.000403434   -0.003423596
      3        6          -0.001132606   -0.002168266    0.000085072
      4        1           0.000270303   -0.000359388    0.000908410
      5        1          -0.000355720   -0.000366588   -0.000405927
      6        1          -0.000795045   -0.000104881   -0.000028511
      7        7           0.003038279    0.000108742    0.003090857
      8        1          -0.000669310    0.000365332    0.000256932
      9        1          -0.000337439    0.000178115   -0.000212914
     10        1           0.000578156    0.001201039    0.000149302
     11        8           0.001871796    0.001439769   -0.000941508
     12        1          -0.000841265   -0.000231314    0.000548824
     13        8          -0.005947069   -0.000485961    0.003219383
     14        1          -0.000415541   -0.001054915    0.001661020
     15        6           0.002372192    0.000356398    0.000896074
     16        8           0.006133118    0.000312401   -0.002727371
     17        1           0.000614705    0.000379657   -0.000448368
     18        1          -0.000353748    0.000210827   -0.000091748
     19        1           0.000178850   -0.000178085    0.000001584
     20        6          -0.006532494   -0.000080322   -0.001314867
     21        1          -0.000050312    0.000988607    0.000887227
     22        7          -0.004715786    0.000122986   -0.003481491
     23        6           0.004031499   -0.000871721    0.003908056
     24        1          -0.000975977    0.000013924    0.001162808
     25        8           0.003829094   -0.000422633   -0.000672132
     26        1          -0.000957042   -0.000642381   -0.000895153
     27        8           0.002125760   -0.004378928    0.008416900
     28        8           0.000331201   -0.001639300    0.000212505
     29        1           0.000074779    0.000439879    0.001206043
     30        1          -0.000012983    0.002158263   -0.001760976
     31       29          -0.001309794    0.001077176    0.000082117
     32       17          -0.000141144    0.000083864   -0.000276918
     33        1          -0.000029739   -0.001140220   -0.005123922
     34        1          -0.002070981    0.005583288   -0.003110169
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008416900 RMS     0.002157697
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed May 19 19:03:31 2021, MaxMem=  4294967296 cpu:         5.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.007259365 RMS     0.001505803
 Search for a local minimum.
 Step number   1 out of a maximum of  184
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15058D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.00064   0.00021   0.00069   0.00090   0.00140
     Eigenvalues ---    0.00200   0.00224   0.00242   0.00259   0.00293
     Eigenvalues ---    0.00331   0.00367   0.00608   0.00920   0.01004
     Eigenvalues ---    0.01125   0.01228   0.01377   0.01481   0.01665
     Eigenvalues ---    0.01860   0.01990   0.02686   0.02902   0.03235
     Eigenvalues ---    0.03315   0.03723   0.03831   0.04209   0.04394
     Eigenvalues ---    0.04559   0.04684   0.04766   0.04836   0.04873
     Eigenvalues ---    0.04960   0.05281   0.05329   0.05610   0.05975
     Eigenvalues ---    0.06200   0.06553   0.06969   0.07433   0.08132
     Eigenvalues ---    0.08845   0.09078   0.09466   0.10510   0.11879
     Eigenvalues ---    0.12158   0.12859   0.13265   0.13294   0.14783
     Eigenvalues ---    0.15249   0.15606   0.16869   0.17267   0.17607
     Eigenvalues ---    0.18035   0.18645   0.20698   0.23568   0.24480
     Eigenvalues ---    0.24674   0.27006   0.30159   0.30778   0.31831
     Eigenvalues ---    0.34206   0.35201   0.35282   0.35604   0.35629
     Eigenvalues ---    0.35986   0.36246   0.36507   0.36585   0.38037
     Eigenvalues ---    0.39275   0.43753   0.46906   0.47758   0.47989
     Eigenvalues ---    0.48172   0.51831   0.54732   0.55505   0.55590
     Eigenvalues ---    0.56169   0.57802   0.59681   0.85507   0.87444
     Eigenvalues ---    1.02825
 Eigenvalue     1 is  -6.39D-04 should be greater than     0.000000 Eigenvector:
                          D56       D80       D57       D79       A50
   1                   -0.59142   0.40759   0.40034  -0.29264   0.27471
                          D35       D53       D54       D55       A53
   1                    0.21184  -0.18007  -0.17852  -0.17850   0.09394
 RFO step:  Lambda=-2.02080569D-03 EMin=-6.38740870D-04
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.722
 Iteration  1 RMS(Cart)=  0.04662438 RMS(Int)=  0.01157634
 Iteration  2 RMS(Cart)=  0.02629275 RMS(Int)=  0.00624747
 Iteration  3 RMS(Cart)=  0.00060787 RMS(Int)=  0.00622987
 Iteration  4 RMS(Cart)=  0.00003513 RMS(Int)=  0.00622984
 Iteration  5 RMS(Cart)=  0.00000145 RMS(Int)=  0.00622984
 Iteration  6 RMS(Cart)=  0.00000008 RMS(Int)=  0.00622984
 ITry= 1 IFail=0 DXMaxC= 2.37D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87081  -0.00161   0.00000  -0.00496  -0.00590   2.86492
    R2        2.48406  -0.00158   0.00000  -0.00272  -0.00272   2.48134
    R3        2.27828  -0.00591   0.00000  -0.00363  -0.00423   2.27405
    R4        2.88673   0.00004   0.00000  -0.00066  -0.00066   2.88607
    R5        2.77031   0.00522   0.00000   0.00689   0.00787   2.77819
    R6        2.05045   0.00035   0.00000   0.00094   0.00094   2.05139
    R7        2.04893  -0.00082   0.00000  -0.00132  -0.00132   2.04760
    R8        2.04953  -0.00033   0.00000  -0.00057  -0.00057   2.04896
    R9        2.04576   0.00063   0.00000   0.00095   0.00095   2.04671
   R10        1.90851  -0.00035   0.00000  -0.00078  -0.00078   1.90773
   R11        1.90351   0.00084   0.00000   0.00147   0.00147   1.90497
   R12        3.85091   0.00175   0.00000   0.01373   0.01375   3.86467
   R13        1.80626   0.00100   0.00000   0.00158   0.00158   1.80784
   R14        3.93013   0.00050   0.00000  -0.15580  -0.15600   3.77413
   R15        2.05283  -0.00199   0.00000  -0.00395  -0.00395   2.04887
   R16        2.04918  -0.00004   0.00000   0.00020   0.00020   2.04937
   R17        2.05095   0.00016   0.00000   0.00000   0.00000   2.05095
   R18        2.87666   0.00058   0.00000   0.00029   0.00029   2.87695
   R19        2.29434  -0.00655   0.00000  -0.00508  -0.00508   2.28926
   R20        1.90216   0.00067   0.00000   0.00102   0.00102   1.90318
   R21        2.87647  -0.00392   0.00000  -0.00839  -0.00839   2.86808
   R22        2.46034   0.00228   0.00000   0.00294   0.00294   2.46328
   R23        1.92645  -0.00173   0.00000  -0.00361  -0.00416   1.92229
   R24        3.66532  -0.00038   0.00000  -0.02238  -0.02259   3.64273
   R25        2.75319   0.00726   0.00000   0.01359   0.01359   2.76678
   R26        3.79664   0.00295   0.00000   0.02270   0.02356   3.82020
   R27        2.05872  -0.00116   0.00000  -0.00263  -0.00263   2.05609
   R28        1.81096  -0.00132   0.00000  -0.00226  -0.00226   1.80870
   R29        4.43954   0.00014   0.00000   0.00340   0.00340   4.44294
   R30        1.81192  -0.00525   0.00000  -0.00670  -0.00670   1.80522
   R31        1.79169   0.00672   0.00000   0.00811   0.00811   1.79980
   R32        1.80053  -0.00106   0.00000  -0.00210  -0.00210   1.79843
   R33        1.80996  -0.00102   0.00000  -0.00014   0.00015   1.81011
   R34        4.39715   0.00031   0.00000  -0.00900  -0.00900   4.38814
    A1        2.04707   0.00114   0.00000   0.00393   0.00551   2.05258
    A2        2.14633  -0.00082   0.00000  -0.00343  -0.00632   2.14001
    A3        2.08947  -0.00032   0.00000  -0.00052   0.00083   2.09030
    A4        1.92651  -0.00197   0.00000  -0.00511  -0.00473   1.92178
    A5        1.90494  -0.00055   0.00000  -0.00045  -0.00288   1.90206
    A6        1.88098   0.00093   0.00000   0.00106   0.00176   1.88273
    A7        1.91576   0.00361   0.00000   0.01620   0.01904   1.93480
    A8        1.91488  -0.00112   0.00000  -0.00744  -0.00792   1.90696
    A9        1.92049  -0.00097   0.00000  -0.00462  -0.00573   1.91477
   A10        1.93304  -0.00101   0.00000  -0.00236  -0.00236   1.93068
   A11        1.89804   0.00071   0.00000   0.00424   0.00424   1.90228
   A12        1.93963   0.00057   0.00000  -0.00014  -0.00014   1.93949
   A13        1.90388   0.00010   0.00000  -0.00003  -0.00003   1.90385
   A14        1.90270   0.00025   0.00000   0.00081   0.00081   1.90350
   A15        1.88565  -0.00062   0.00000  -0.00252  -0.00252   1.88313
   A16        1.91811  -0.00033   0.00000  -0.00255  -0.00231   1.91580
   A17        1.90390   0.00061   0.00000   0.00346   0.00360   1.90749
   A18        2.03584   0.00067   0.00000   0.00919   0.00847   2.04431
   A19        1.85618  -0.00017   0.00000  -0.00164  -0.00172   1.85446
   A20        1.82573   0.00013   0.00000   0.00359   0.00352   1.82925
   A21        1.91502  -0.00102   0.00000  -0.01303  -0.01252   1.90251
   A22        1.97200   0.00047   0.00000   0.00309   0.00309   1.97509
   A23        2.46476   0.00066   0.00000   0.03686   0.04180   2.50656
   A24        1.89849  -0.00006   0.00000  -0.00167  -0.00167   1.89683
   A25        1.86498  -0.00021   0.00000  -0.00031  -0.00032   1.86466
   A26        1.89347   0.00043   0.00000   0.00435   0.00435   1.89782
   A27        1.90152   0.00014   0.00000   0.00145   0.00144   1.90296
   A28        1.94435  -0.00064   0.00000  -0.00351  -0.00351   1.94083
   A29        1.95850   0.00035   0.00000  -0.00021  -0.00021   1.95829
   A30        2.11845  -0.00115   0.00000  -0.00031  -0.00031   2.11814
   A31        2.07413   0.00214   0.00000   0.00270   0.00270   2.07683
   A32        2.08998  -0.00100   0.00000  -0.00244  -0.00244   2.08754
   A33        2.84529  -0.00027   0.00000  -0.03055  -0.03205   2.81323
   A34        1.86689   0.00032   0.00000   0.00106   0.00146   1.86835
   A35        1.93111  -0.00114   0.00000  -0.00450  -0.00492   1.92619
   A36        1.90082   0.00014   0.00000   0.00871   0.00365   1.90447
   A37        1.92575   0.00021   0.00000  -0.00572  -0.00454   1.92121
   A38        1.86126  -0.00126   0.00000   0.00698   0.00197   1.86323
   A39        1.97371   0.00168   0.00000  -0.00567   0.00263   1.97634
   A40        2.00942  -0.00305   0.00000  -0.00969  -0.00967   1.99976
   A41        1.95515   0.00356   0.00000   0.01166   0.01164   1.96679
   A42        1.90805  -0.00017   0.00000   0.00311   0.00313   1.91118
   A43        1.87805  -0.00006   0.00000  -0.00525  -0.00523   1.87282
   A44        1.81255   0.00117   0.00000   0.00716   0.00715   1.81970
   A45        1.89258  -0.00167   0.00000  -0.00764  -0.00766   1.88492
   A46        1.96622   0.00130   0.00000   0.00370   0.00370   1.96991
   A47        2.20196   0.00022   0.00000   0.00963   0.00958   2.21154
   A48        1.96426  -0.00002   0.00000   0.00306   0.00300   1.96726
   A49        1.85825  -0.00013   0.00000  -0.00111  -0.00118   1.85708
   A50        2.48207  -0.00044   0.00000   0.16708   0.13214   2.61421
   A51        1.86392   0.00075   0.00000  -0.00595  -0.03927   1.82464
   A52        1.87290  -0.00028   0.00000   0.00128  -0.03024   1.84266
   A53        2.26914   0.00291   0.00000   0.16888   0.17229   2.44143
   A54        1.62794   0.00035   0.00000  -0.01382  -0.01262   1.61532
   A55        1.69737   0.00000   0.00000   0.00160  -0.00133   1.69604
   A56        1.57814   0.00042   0.00000  -0.00154  -0.00055   1.57758
   A57        1.64530   0.00001   0.00000   0.00522   0.00228   1.64758
   A58        1.59517   0.00010   0.00000   0.00938   0.00951   1.60468
   A59        3.20608   0.00077   0.00000  -0.01536  -0.01317   3.19291
   A60        2.93866  -0.00004   0.00000  -0.00700  -0.00109   2.93757
    D1       -1.31710   0.00190   0.00000   0.02734   0.02540  -1.29170
    D2        2.85913  -0.00098   0.00000   0.01079   0.00666   2.86579
    D3        0.77381  -0.00005   0.00000   0.01597   0.01413   0.78794
    D4        1.79766   0.00204   0.00000   0.02669   0.02636   1.82402
    D5       -0.30930  -0.00084   0.00000   0.01014   0.00762  -0.30168
    D6       -2.39462   0.00009   0.00000   0.01532   0.01508  -2.37953
    D7       -0.06773  -0.00001   0.00000  -0.00928  -0.00853  -0.07627
    D8        3.09978  -0.00014   0.00000  -0.00860  -0.00934   3.09044
    D9       -2.84560   0.00027   0.00000  -0.00323  -0.01336  -2.85896
   D10        0.26853   0.00043   0.00000  -0.00383  -0.01232   0.25621
   D11       -1.10015  -0.00041   0.00000  -0.00544  -0.00484  -1.10499
   D12        3.09108  -0.00037   0.00000  -0.00664  -0.00604   3.08504
   D13        1.01757  -0.00040   0.00000  -0.00613  -0.00553   1.01204
   D14        1.00033  -0.00003   0.00000   0.00114   0.00081   1.00114
   D15       -1.09162   0.00001   0.00000  -0.00006  -0.00039  -1.09201
   D16        3.11804  -0.00002   0.00000   0.00046   0.00013   3.11817
   D17        3.11271   0.00035   0.00000   0.00097   0.00070   3.11341
   D18        1.02075   0.00039   0.00000  -0.00023  -0.00050   1.02025
   D19       -1.05276   0.00036   0.00000   0.00029   0.00001  -1.05275
   D20       -1.64037  -0.00027   0.00000  -0.00790  -0.00731  -1.64768
   D21        2.61411  -0.00023   0.00000  -0.00647  -0.00599   2.60812
   D22        0.43300   0.00012   0.00000   0.00118   0.00141   0.43441
   D23        2.52930   0.00026   0.00000  -0.01141  -0.01158   2.51772
   D24        0.50059   0.00029   0.00000  -0.00998  -0.01026   0.49034
   D25       -1.68051   0.00064   0.00000  -0.00232  -0.00286  -1.68337
   D26        0.42030  -0.00003   0.00000  -0.00959  -0.01023   0.41007
   D27       -1.60840   0.00000   0.00000  -0.00816  -0.00891  -1.61731
   D28        2.49368   0.00035   0.00000  -0.00051  -0.00151   2.49217
   D29        3.05318   0.00015   0.00000  -0.02619  -0.02623   3.02696
   D30        1.45049   0.00000   0.00000  -0.03398  -0.03413   1.41636
   D31       -1.10732   0.00024   0.00000  -0.02111  -0.02124  -1.12856
   D32       -2.71001   0.00010   0.00000  -0.02890  -0.02915  -2.73916
   D33        0.87771  -0.00034   0.00000  -0.02694  -0.02697   0.85074
   D34       -0.72498  -0.00048   0.00000  -0.03473  -0.03487  -0.75985
   D35        2.59923   0.00170   0.00000   0.22308   0.21249   2.81172
   D36        3.13611   0.00024   0.00000   0.00023   0.00022   3.13633
   D37        0.98284  -0.00021   0.00000   0.00540   0.00542   0.98826
   D38       -1.11542  -0.00028   0.00000   0.00542   0.00540  -1.11002
   D39        1.04683   0.00043   0.00000   0.00164   0.00163   1.04846
   D40       -1.10645  -0.00002   0.00000   0.00681   0.00684  -1.09961
   D41        3.07848  -0.00009   0.00000   0.00683   0.00682   3.08530
   D42       -1.09062   0.00047   0.00000   0.00249   0.00248  -1.08814
   D43        3.03929   0.00002   0.00000   0.00766   0.00769   3.04698
   D44        0.94104  -0.00006   0.00000   0.00768   0.00767   0.94870
   D45       -2.46914  -0.00132   0.00000   0.00110   0.00108  -2.46806
   D46       -0.27548   0.00113   0.00000   0.00524   0.00527  -0.27021
   D47        1.72873  -0.00024   0.00000  -0.00226  -0.00227   1.72646
   D48        0.71084  -0.00095   0.00000   0.00238   0.00236   0.71319
   D49        2.90450   0.00149   0.00000   0.00652   0.00654   2.91104
   D50       -1.37447   0.00012   0.00000  -0.00099  -0.00100  -1.37547
   D51        3.11505   0.00039   0.00000   0.00570   0.00570   3.12075
   D52       -0.06396  -0.00003   0.00000   0.00440   0.00440  -0.05956
   D53       -2.44128   0.00045   0.00000  -0.06235  -0.06945  -2.51073
   D54        1.74035   0.00151   0.00000  -0.05428  -0.06181   1.67854
   D55       -0.40952   0.00014   0.00000  -0.04837  -0.06356  -0.47308
   D56       -2.79981   0.00097   0.00000  -0.23260  -0.25293  -3.05274
   D57       -0.11728   0.00111   0.00000   0.30092   0.28745   0.17017
   D58       -1.49720  -0.00052   0.00000   0.01390   0.01324  -1.48396
   D59        2.56043   0.00093   0.00000   0.02209   0.02145   2.58187
   D60        0.61004   0.00040   0.00000   0.01999   0.01932   0.62936
   D61        0.56536  -0.00070   0.00000   0.00883   0.00920   0.57456
   D62       -1.66020   0.00074   0.00000   0.01702   0.01740  -1.64279
   D63        2.67260   0.00021   0.00000   0.01493   0.01527   2.68787
   D64        2.64826  -0.00105   0.00000   0.00997   0.01028   2.65854
   D65        0.42270   0.00040   0.00000   0.01817   0.01848   0.44118
   D66       -1.52768  -0.00014   0.00000   0.01607   0.01635  -1.51133
   D67       -1.05398  -0.00016   0.00000  -0.01952  -0.02200  -1.07598
   D68        0.54181  -0.00004   0.00000  -0.01018  -0.01249   0.52932
   D69       -3.06297   0.00005   0.00000  -0.02866  -0.02654  -3.08951
   D70       -1.46718   0.00018   0.00000  -0.01932  -0.01702  -1.48421
   D71        1.10054  -0.00037   0.00000  -0.02283  -0.02383   1.07671
   D72        2.69633  -0.00024   0.00000  -0.01349  -0.01431   2.68201
   D73        0.70867   0.00005   0.00000   0.01293   0.01591   0.72457
   D74       -2.22999   0.00009   0.00000   0.01993   0.01700  -2.21300
   D75        2.40769   0.00007   0.00000   0.01466   0.01464   2.42233
   D76       -1.61485   0.00005   0.00000  -0.00144   0.00152  -1.61333
   D77        1.72968   0.00008   0.00000   0.00556   0.00261   1.73229
   D78        0.08418   0.00006   0.00000   0.00029   0.00025   0.08443
   D79        0.47873   0.00046   0.00000  -0.27184  -0.26021   0.21851
   D80       -2.95124   0.00041   0.00000   0.11215   0.07061  -2.88063
         Item               Value     Threshold  Converged?
 Maximum Force            0.007259     0.000450     NO 
 RMS     Force            0.001506     0.000300     NO 
 Maximum Displacement     0.237407     0.001800     NO 
 RMS     Displacement     0.055409     0.001200     NO 
 Predicted change in Energy=-1.121463D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed May 19 19:03:45 2021, MaxMem=  4294967296 cpu:       150.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.132976   -1.530628    0.288162
      2          6           0       -2.722221   -0.342461    1.022639
      3          6           0       -3.864021    0.263901    0.209567
      4          1           0       -3.497261    0.650614   -0.733837
      5          1           0       -4.308924    1.074381    0.775968
      6          1           0       -4.636873   -0.469452    0.014782
      7          7           0       -1.662081    0.648918    1.256353
      8          1           0       -3.108334   -0.696574    1.973394
      9          1           0       -1.261525    0.510870    2.172671
     10          1           0       -2.065252    1.572841    1.260953
     11          8           0       -2.832237   -2.641853    0.268934
     12          1           0       -3.631350   -2.592735    0.792591
     13          8           0       -1.077821   -1.478701   -0.288091
     14          1           0        4.184472   -0.333146   -1.730560
     15          6           0        3.884583   -0.778501   -0.788619
     16          8           0        1.113242   -0.330082    1.465363
     17          1           0        1.819095    1.057658   -1.663411
     18          1           0        3.514471   -1.779738   -0.980036
     19          1           0        4.776207   -0.842428   -0.173129
     20          6           0        2.286354   -0.414893    1.175249
     21          1           0        1.502018   -0.537775   -1.601550
     22          7           0        1.653449    0.291068   -1.031592
     23          6           0        2.809749    0.094106   -0.155339
     24          1           0        4.016752   -0.957470    1.719508
     25          8           0        3.117934   -0.914848    2.045685
     26          1           0        3.226085    1.072154    0.076843
     27          8           0        0.846957    2.579412    0.915703
     28          8           0        0.807329   -2.227585   -2.216195
     29          1           0        0.825866   -2.946691   -2.839292
     30          1           0        0.063220   -2.405695   -1.639925
     31         29           0       -0.065217    0.625438   -0.021100
     32         17           0       -1.056876    1.821202   -1.747060
     33          1           0        0.891686    2.800625    1.843943
     34          1           0        0.566103    3.369548    0.464152
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516049   0.000000
     3  C    2.494600   1.527243   0.000000
     4  H    2.768316   2.161503   1.083546   0.000000
     5  H    3.429107   2.141476   1.084263   1.765754   0.000000
     6  H    2.733190   2.167440   1.083073   1.764566   1.752248
     7  N    2.430958   1.470154   2.468307   2.707166   2.723520
     8  H    2.118248   1.085548   2.145847   3.048816   2.451842
     9  H    2.911789   2.045576   3.269214   3.669583   3.399260
    10  H    3.253065   2.038820   2.460551   2.623041   2.348986
    11  O    1.313071   2.422266   3.084073   3.505445   4.030891
    12  H    1.904638   2.437862   2.924795   3.587099   3.729226
    13  O    1.203377   2.390210   3.323739   3.253669   4.253290
    14  H    6.739389   7.435227   8.300531   7.808346   8.966694
    15  C    6.159235   6.864448   7.881868   7.519109   8.544862
    16  O    3.655823   3.860949   5.167493   5.201441   5.643373
    17  H    5.111432   5.458823   6.036217   5.412341   6.595716
    18  H    5.793448   6.706176   7.748146   7.425066   8.510878
    19  H    6.958680   7.609616   8.719173   8.425785   9.333518
    20  C    4.643519   5.011422   6.262621   6.183051   6.773112
    21  H    4.215442   4.976817   5.719895   5.211332   6.482181
    22  N    4.404242   4.875214   5.655413   5.171822   6.279390
    23  C    5.221780   5.672822   6.685896   6.357888   7.245949
    24  H    6.340065   6.802766   8.116543   8.066303   8.621808
    25  O    5.571367   5.956648   7.314949   7.344196   7.792780
    26  H    5.961432   6.186923   7.137262   6.785152   7.567374
    27  O    5.115295   4.613871   5.296559   5.031250   5.372872
    28  O    3.924659   5.147957   5.823516   5.386177   6.784693
    29  H    4.532213   5.855377   6.449689   6.005245   7.456889
    30  H    3.050662   4.370911   5.096135   4.779021   6.087948
    31  Cu   3.003314   3.014281   3.822934   3.505361   4.341188
    32  Cl   4.066311   3.889222   3.759474   2.890048   4.183208
    33  H    5.507158   4.859408   5.632309   5.525428   5.582726
    34  H    5.597118   4.990390   5.416259   5.033757   5.397305
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.411984   0.000000
     8  H    2.494829   2.101463   0.000000
     9  H    4.124377   1.009525   2.215477   0.000000
    10  H    3.512426   1.008068   2.597275   1.613998   0.000000
    11  O    2.835601   3.629523   2.601062   4.003874   4.397273
    12  H    2.474752   3.821180   2.294182   4.141625   4.474825
    13  O    3.711760   2.693220   3.138315   3.169777   3.561806
    14  H    8.993383   6.638395   8.187575   6.753255   7.186167
    15  C    8.564822   6.081523   7.519064   6.075701   6.717893
    16  O    5.931899   2.950347   4.267800   2.616677   3.710218
    17  H    6.843093   4.561873   6.370498   4.950224   4.889322
    18  H    8.315703   6.139748   7.331954   6.164136   6.884412
    19  H    9.422341   6.761590   8.172811   6.617280   7.395653
    20  C    7.020023   4.090038   5.460681   3.799912   4.784862
    21  H    6.348478   4.425762   5.836162   4.793909   5.037264
    22  N    6.421950   4.044192   5.716639   4.337359   4.552740
    23  C    7.469854   4.722072   6.338800   4.708353   5.287549
    24  H    8.833430   5.919810   7.134381   5.497416   6.603296
    25  O    8.028696   5.090869   6.230512   4.607434   5.802569
    26  H    8.012897   5.046241   6.844719   4.984594   5.445278
    27  O    6.338739   3.184042   5.243579   3.210067   3.100539
    28  O    6.140654   5.141094   5.935408   5.571484   5.897925
    29  H    6.642587   5.991043   6.610817   6.436746   6.752536
    30  H    5.345836   4.549259   5.102541   4.979677   5.364162
    31  Cu   4.701075   2.045095   3.871212   2.501381   2.557610
    32  Cl   4.600822   3.280398   4.938568   4.138012   3.182239
    33  H    6.678637   3.390697   5.314821   3.160278   3.254352
    34  H    6.481575   3.604749   5.684422   3.798855   3.284368
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.956667   0.000000
    13  O    2.177424   2.988220   0.000000
    14  H    7.652602   8.518164   5.575370   0.000000
    15  C    7.050260   7.891827   5.036493   1.084218   0.000000
    16  O    4.726788   5.299375   3.032273   4.432425   3.600257
    17  H    6.249418   7.004618   4.088612   2.744786   2.898789
    18  H    6.525631   7.407154   4.653875   1.762050   1.084481
    19  H    7.830822   8.641945   5.889627   1.742158   1.085315
    20  C    5.655150   6.317329   3.819780   3.471781   2.557992
    21  H    5.168328   6.025466   3.044024   2.693340   2.528917
    22  N    5.514958   6.290713   3.338369   2.698940   2.486156
    23  C    6.284702   7.043114   4.195777   2.133947   1.522417
    24  H    7.200692   7.875706   5.500619   3.510112   2.517975
    25  O    6.445457   7.066710   4.834128   3.966852   2.939323
    26  H    7.108728   7.808209   5.016338   2.481951   2.146524
    27  O    6.419999   6.842624   4.649965   5.159914   4.838126
    28  O    4.426502   5.374756   2.798608   3.902542   3.688809
    29  H    4.809960   5.760437   3.505374   4.397743   4.273413
    30  H    3.476087   4.427411   1.997185   4.613935   4.239729
    31  Cu   4.291352   4.871965   2.350330   4.679851   4.261579
    32  Cl   5.209126   5.706189   3.608100   5.666852   5.665252
    33  H    6.780030   7.116989   5.170798   5.782736   5.357048
    34  H    6.908239   7.298994   5.174348   5.623104   5.457843
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.494750   0.000000
    18  H    3.721207   3.375221   0.000000
    19  H    4.045302   3.817824   1.766813   0.000000
    20  C    1.211425   3.231830   2.831312   2.863613   0.000000
    21  H    3.098425   1.627812   2.445142   3.585180   2.888060
    22  N    2.629151   1.007122   2.784654   3.431238   2.401894
    23  C    2.384271   2.045509   2.165190   2.178158   1.517724
    24  H    2.981372   4.509388   2.866348   2.042567   1.893380
    25  O    2.167375   4.397175   3.171792   2.770966   1.303510
    26  H    2.891083   2.237926   3.055069   2.476083   2.073861
    27  O    2.972910   3.148431   5.450839   5.322927   3.332431
    28  O    4.153068   3.481675   3.009530   4.673840   4.120104
    29  H    5.045719   4.289990   3.470909   5.209755   4.965840
    30  H    3.879888   3.883100   3.569091   5.177601   4.102538
    31  Cu   2.123996   2.536658   4.417986   5.061338   2.836094
    32  Cl   4.433632   2.976778   5.869609   6.602806   4.971639
    33  H    3.161287   4.024867   5.986116   5.694728   3.568166
    34  H    3.871569   3.382506   6.106857   5.989311   4.217454
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.017233   0.000000
    23  C    2.049624   1.464119   0.000000
    24  H    4.186820   3.835701   2.465303   0.000000
    25  O    4.006955   3.615049   2.440793   0.957122   0.000000
    26  H    2.895044   2.076514   1.088036   2.728164   2.799324
    27  O    4.059867   3.111094   3.343117   4.816975   4.317875
    28  O    1.927651   2.909092   3.694193   5.234821   5.022529
    29  H    2.791427   3.799441   4.515068   5.909435   5.765845
    30  H    2.358122   3.189268   3.999553   5.386424   5.013744
    31  Cu   2.511397   2.021562   2.926733   4.711453   4.095916
    32  Cl   3.483372   3.193597   4.524072   6.743872   6.268964
    33  H    4.836201   3.891897   3.873157   4.889254   4.336083
    34  H    4.517769   3.591185   4.018238   5.675032   5.231552
                   26         27         28         29         30
    26  H    0.000000
    27  O    2.938667   0.000000
    28  O    4.690062   5.737384   0.000000
    29  H    5.515071   6.681186   0.951686   0.000000
    30  H    5.004642   5.656569   0.957867   1.520785   0.000000
    31  Cu   3.322924   2.351101   3.703987   4.636415   3.438730
    32  Cl   4.715024   3.360025   4.481966   5.241230   4.374100
    33  H    3.399953   0.955283   6.463337   7.414085   6.318976
    34  H    3.536034   0.952414   6.210503   7.132678   6.167128
                   31         32         33         34
    31  Cu   0.000000
    32  Cl   2.322106   0.000000
    33  H    3.020842   4.201364   0.000000
    34  H    2.857302   3.149745   1.527580   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.79D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.143336    1.498520   -0.328607
      2          6           0       -2.722967    0.293368   -1.042779
      3          6           0       -3.863588   -0.304927   -0.222109
      4          1           0       -3.497441   -0.671873    0.729394
      5          1           0       -4.301726   -1.128467   -0.774779
      6          1           0       -4.641530    0.427103   -0.043266
      7          7           0       -1.656040   -0.695581   -1.254901
      8          1           0       -3.108245    0.627465   -2.001087
      9          1           0       -1.253449   -0.572004   -2.172393
     10          1           0       -2.053523   -1.621908   -1.243644
     11          8           0       -2.849452    2.605562   -0.332051
     12          1           0       -3.646594    2.541839   -0.857137
     13          8           0       -1.089704    1.463773    0.251712
     14          1           0        4.174938    0.377633    1.731101
     15          6           0        3.875296    0.803652    0.780179
     16          8           0        1.113876    0.296544   -1.473539
     17          1           0        1.818354   -1.028781    1.682487
     18          1           0        3.498451    1.805945    0.951927
     19          1           0        4.768448    0.861716    0.166325
     20          6           0        2.285525    0.393955   -1.181479
     21          1           0        1.491699    0.563245    1.590177
     22          7           0        1.650004   -0.275030    1.036103
     23          6           0        2.807833   -0.087135    0.159877
     24          1           0        4.014273    0.937083   -1.730414
     25          8           0        3.116765    0.882883   -2.058478
     26          1           0        3.230886   -1.066710   -0.052917
     27          8           0        0.863698   -2.603894   -0.870995
     28          8           0        0.784731    2.259788    2.171362
     29          1           0        0.796895    2.990380    2.781111
     30          1           0        0.041365    2.422618    1.589638
     31         29           0       -0.063385   -0.638633    0.026747
     32         17           0       -1.053132   -1.808429    1.771497
     33          1           0        0.912708   -2.841932   -1.794846
     34          1           0        0.586270   -3.387278   -0.405769
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5034023      0.2963542      0.2685526
 Leave Link  202 at Wed May 19 19:03:46 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1986.5433154896 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2526
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.88D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     183
 GePol: Fraction of low-weight points (<1% of avg)   =       7.24%
 GePol: Cavity surface area                          =    332.122 Ang**2
 GePol: Cavity volume                                =    357.815 Ang**3
 Leave Link  301 at Wed May 19 19:03:46 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  1.10D-05  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   535   535   535   535   535 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Wed May 19 19:03:51 2021, MaxMem=  4294967296 cpu:        63.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed May 19 19:03:52 2021, MaxMem=  4294967296 cpu:         6.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-12741.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999938    0.010670    0.000744   -0.003000 Ang=   1.27 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.39015263934    
 Leave Link  401 at Wed May 19 19:04:03 2021, MaxMem=  4294967296 cpu:       131.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 850000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19142028.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   2518.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.38D-15 for   2092    600.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2518.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.51D-10 for   2333   2322.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.44D-15 for   1159.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.04D-15 for   2177    615.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for   1142.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.82D-16 for   2256    271.
 E= -2900.76153493369    
 DIIS: error= 5.51D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.76153493369     IErMin= 1 ErrMin= 5.51D-03
 ErrMax= 5.51D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-02 BMatP= 5.12D-02
 IDIUse=3 WtCom= 9.45D-01 WtEn= 5.51D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.448 Goal=   None    Shift=    0.000
 Gap=     0.447 Goal=   None    Shift=    0.000
 GapD=    0.447 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.28D-03 MaxDP=1.46D-01              OVMax= 4.02D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.26D-03    CP:  9.88D-01
 E= -2900.77570469612     Delta-E=       -0.014169762429 Rises=F Damp=F
 DIIS: error= 6.49D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.77570469612     IErMin= 2 ErrMin= 6.49D-04
 ErrMax= 6.49D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-03 BMatP= 5.12D-02
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.49D-03
 Coeff-Com: -0.926D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.920D-01 0.109D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.36D-04 MaxDP=1.47D-02 DE=-1.42D-02 OVMax= 9.53D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.84D-05    CP:  9.88D-01  1.07D+00
 E= -2900.77608339545     Delta-E=       -0.000378699331 Rises=F Damp=F
 DIIS: error= 1.01D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.77608339545     IErMin= 2 ErrMin= 6.49D-04
 ErrMax= 1.01D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-03 BMatP= 1.66D-03
 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02
 Coeff-Com: -0.660D-01 0.527D+00 0.539D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.653D-01 0.521D+00 0.544D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.58D-05 MaxDP=2.82D-03 DE=-3.79D-04 OVMax= 3.59D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.15D-05    CP:  9.88D-01  1.08D+00  8.47D-01
 E= -2900.77624833078     Delta-E=       -0.000164935323 Rises=F Damp=F
 DIIS: error= 1.25D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.77624833078     IErMin= 4 ErrMin= 1.25D-04
 ErrMax= 1.25D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-05 BMatP= 1.07D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03
 Coeff-Com: -0.460D-02-0.411D-03 0.161D+00 0.844D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.459D-02-0.411D-03 0.161D+00 0.844D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.52D-05 MaxDP=1.48D-03 DE=-1.65D-04 OVMax= 1.01D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.25D-05    CP:  9.88D-01  1.08D+00  9.31D-01  9.55D-01
 E= -2900.77625749490     Delta-E=       -0.000009164121 Rises=F Damp=F
 DIIS: error= 1.08D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.77625749490     IErMin= 5 ErrMin= 1.08D-04
 ErrMax= 1.08D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-05 BMatP= 5.29D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03
 Coeff-Com:  0.372D-02-0.534D-01 0.443D-01 0.520D+00 0.486D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.371D-02-0.533D-01 0.443D-01 0.519D+00 0.486D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.27D-06 MaxDP=3.49D-04 DE=-9.16D-06 OVMax= 3.62D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.21D-06    CP:  9.88D-01  1.08D+00  9.36D-01  1.00D+00  7.89D-01
 E= -2900.77626048919     Delta-E=       -0.000002994287 Rises=F Damp=F
 DIIS: error= 5.12D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.77626048919     IErMin= 6 ErrMin= 5.12D-05
 ErrMax= 5.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 2.30D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.216D-02-0.231D-01-0.865D-02 0.780D-01 0.160D+00 0.792D+00
 Coeff:      0.216D-02-0.231D-01-0.865D-02 0.780D-01 0.160D+00 0.792D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.20D-06 MaxDP=1.86D-04 DE=-2.99D-06 OVMax= 4.68D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.67D-06    CP:  9.88D-01  1.08D+00  9.39D-01  1.03D+00  7.82D-01
                    CP:  1.27D+00
 E= -2900.77626135090     Delta-E=       -0.000000861711 Rises=F Damp=F
 DIIS: error= 4.76D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.77626135090     IErMin= 7 ErrMin= 4.76D-05
 ErrMax= 4.76D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-07 BMatP= 1.24D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.410D-03-0.213D-02-0.118D-01-0.514D-01-0.216D-02 0.365D+00
 Coeff-Com:  0.702D+00
 Coeff:      0.410D-03-0.213D-02-0.118D-01-0.514D-01-0.216D-02 0.365D+00
 Coeff:      0.702D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.45D-06 MaxDP=2.21D-04 DE=-8.62D-07 OVMax= 4.26D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.06D-06    CP:  9.88D-01  1.08D+00  9.43D-01  1.03D+00  8.25D-01
                    CP:  1.39D+00  1.20D+00
 E= -2900.77626198427     Delta-E=       -0.000000633370 Rises=F Damp=F
 DIIS: error= 4.33D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.77626198427     IErMin= 8 ErrMin= 4.33D-05
 ErrMax= 4.33D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-07 BMatP= 6.49D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-02 0.126D-01 0.290D-02-0.515D-01-0.828D-01-0.354D+00
 Coeff-Com:  0.158D+00 0.132D+01
 Coeff:     -0.108D-02 0.126D-01 0.290D-02-0.515D-01-0.828D-01-0.354D+00
 Coeff:      0.158D+00 0.132D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.92D-06 MaxDP=1.94D-04 DE=-6.33D-07 OVMax= 8.25D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.01D-06    CP:  9.88D-01  1.08D+00  9.43D-01  1.03D+00  8.52D-01
                    CP:  1.52D+00  1.82D+00  2.01D+00
 E= -2900.77626299885     Delta-E=       -0.000001014582 Rises=F Damp=F
 DIIS: error= 3.68D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.77626299885     IErMin= 9 ErrMin= 3.68D-05
 ErrMax= 3.68D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-07 BMatP= 4.08D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.304D-03 0.114D-02 0.928D-02 0.472D-01-0.116D-02-0.234D+00
 Coeff-Com: -0.685D+00-0.236D+00 0.210D+01
 Coeff:     -0.304D-03 0.114D-02 0.928D-02 0.472D-01-0.116D-02-0.234D+00
 Coeff:     -0.685D+00-0.236D+00 0.210D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.51D-06 MaxDP=3.69D-04 DE=-1.01D-06 OVMax= 1.58D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.48D-06    CP:  9.88D-01  1.08D+00  9.42D-01  1.03D+00  8.65D-01
                    CP:  1.72D+00  2.81D+00  3.00D+00  2.82D+00
 E= -2900.77626442851     Delta-E=       -0.000001429662 Rises=F Damp=F
 DIIS: error= 2.30D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.77626442851     IErMin=10 ErrMin= 2.30D-05
 ErrMax= 2.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 2.75D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-02-0.138D-01 0.551D-03 0.752D-01 0.955D-01 0.263D+00
 Coeff-Com: -0.492D+00-0.161D+01 0.107D+01 0.160D+01
 Coeff:      0.106D-02-0.138D-01 0.551D-03 0.752D-01 0.955D-01 0.263D+00
 Coeff:     -0.492D+00-0.161D+01 0.107D+01 0.160D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=4.76D-06 MaxDP=5.06D-04 DE=-1.43D-06 OVMax= 2.16D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.46D-06    CP:  9.88D-01  1.08D+00  9.43D-01  1.03D+00  8.98D-01
                    CP:  1.90D+00  3.00D+00  3.00D+00  3.00D+00  2.88D+00
 E= -2900.77626537150     Delta-E=       -0.000000942985 Rises=F Damp=F
 DIIS: error= 5.03D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.77626537150     IErMin=11 ErrMin= 5.03D-06
 ErrMax= 5.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-08 BMatP= 1.37D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.373D-03-0.435D-02-0.131D-02 0.141D-01 0.326D-01 0.993D-01
 Coeff-Com: -0.490D-02-0.392D+00-0.909D-01 0.423D+00 0.924D+00
 Coeff:      0.373D-03-0.435D-02-0.131D-02 0.141D-01 0.326D-01 0.993D-01
 Coeff:     -0.490D-02-0.392D+00-0.909D-01 0.423D+00 0.924D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.10D-06 MaxDP=1.13D-04 DE=-9.43D-07 OVMax= 4.82D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.83D-07    CP:  9.88D-01  1.08D+00  9.44D-01  1.03D+00  9.11D-01
                    CP:  1.92D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.23D+00
 E= -2900.77626542476     Delta-E=       -0.000000053265 Rises=F Damp=F
 DIIS: error= 2.00D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.77626542476     IErMin=12 ErrMin= 2.00D-06
 ErrMax= 2.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-09 BMatP= 1.75D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.885D-04 0.134D-02-0.407D-03-0.946D-02-0.895D-02-0.254D-01
 Coeff-Com:  0.978D-01 0.219D+00-0.260D+00-0.210D+00 0.332D+00 0.864D+00
 Coeff:     -0.885D-04 0.134D-02-0.407D-03-0.946D-02-0.895D-02-0.254D-01
 Coeff:      0.978D-01 0.219D+00-0.260D+00-0.210D+00 0.332D+00 0.864D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.29D-07 MaxDP=3.00D-05 DE=-5.33D-08 OVMax= 1.32D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.55D-07    CP:  9.88D-01  1.08D+00  9.44D-01  1.03D+00  9.13D-01
                    CP:  1.94D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.29D+00  1.34D+00
 E= -2900.77626543084     Delta-E=       -0.000000006076 Rises=F Damp=F
 DIIS: error= 1.74D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.77626543084     IErMin=13 ErrMin= 1.74D-06
 ErrMax= 1.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 4.40D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.622D-04 0.808D-03 0.631D-04-0.375D-02-0.609D-02-0.173D-01
 Coeff-Com:  0.232D-01 0.958D-01-0.444D-01-0.106D+00-0.343D-01 0.237D+00
 Coeff-Com:  0.856D+00
 Coeff:     -0.622D-04 0.808D-03 0.631D-04-0.375D-02-0.609D-02-0.173D-01
 Coeff:      0.232D-01 0.958D-01-0.444D-01-0.106D+00-0.343D-01 0.237D+00
 Coeff:      0.856D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=9.64D-08 MaxDP=8.88D-06 DE=-6.08D-09 OVMax= 2.63D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.17D-08    CP:  9.88D-01  1.08D+00  9.44D-01  1.03D+00  9.12D-01
                    CP:  1.94D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.30D+00  1.40D+00  1.19D+00
 E= -2900.77626543254     Delta-E=       -0.000000001707 Rises=F Damp=F
 DIIS: error= 1.65D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.77626543254     IErMin=14 ErrMin= 1.65D-06
 ErrMax= 1.65D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-10 BMatP= 1.31D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.132D-04-0.235D-03 0.144D-03 0.201D-02 0.159D-02 0.382D-02
 Coeff-Com: -0.261D-01-0.510D-01 0.819D-01 0.389D-01-0.130D+00-0.225D+00
 Coeff-Com:  0.263D+00 0.104D+01
 Coeff:      0.132D-04-0.235D-03 0.144D-03 0.201D-02 0.159D-02 0.382D-02
 Coeff:     -0.261D-01-0.510D-01 0.819D-01 0.389D-01-0.130D+00-0.225D+00
 Coeff:      0.263D+00 0.104D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=9.41D-08 MaxDP=1.04D-05 DE=-1.71D-09 OVMax= 2.12D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.83D-08    CP:  9.88D-01  1.08D+00  9.44D-01  1.03D+00  9.13D-01
                    CP:  1.94D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.31D+00  1.43D+00  1.46D+00  1.83D+00
 E= -2900.77626543449     Delta-E=       -0.000000001945 Rises=F Damp=F
 DIIS: error= 1.45D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.77626543449     IErMin=15 ErrMin= 1.45D-06
 ErrMax= 1.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-10 BMatP= 9.06D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.596D-04-0.805D-03-0.327D-04 0.396D-02 0.631D-02 0.173D-01
 Coeff-Com: -0.298D-01-0.106D+00 0.684D-01 0.110D+00-0.570D-02-0.296D+00
 Coeff-Com: -0.747D+00 0.356D+00 0.162D+01
 Coeff:      0.596D-04-0.805D-03-0.327D-04 0.396D-02 0.631D-02 0.173D-01
 Coeff:     -0.298D-01-0.106D+00 0.684D-01 0.110D+00-0.570D-02-0.296D+00
 Coeff:     -0.747D+00 0.356D+00 0.162D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.70D-07 MaxDP=1.47D-05 DE=-1.95D-09 OVMax= 4.03D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.29D-08    CP:  9.88D-01  1.08D+00  9.44D-01  1.03D+00  9.15D-01
                    CP:  1.94D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.32D+00  1.49D+00  1.84D+00  3.00D+00  2.53D+00
 E= -2900.77626543736     Delta-E=       -0.000000002874 Rises=F Damp=F
 DIIS: error= 1.08D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.77626543736     IErMin=16 ErrMin= 1.08D-06
 ErrMax= 1.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-10 BMatP= 6.64D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.290D-05 0.110D-03-0.195D-03-0.132D-02-0.738D-03 0.718D-03
 Coeff-Com:  0.233D-01 0.384D-01-0.847D-01-0.209D-01 0.156D+00 0.189D+00
 Coeff-Com: -0.491D+00-0.110D+01 0.365D+00 0.192D+01
 Coeff:     -0.290D-05 0.110D-03-0.195D-03-0.132D-02-0.738D-03 0.718D-03
 Coeff:      0.233D-01 0.384D-01-0.847D-01-0.209D-01 0.156D+00 0.189D+00
 Coeff:     -0.491D+00-0.110D+01 0.365D+00 0.192D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.56D-07 MaxDP=2.36D-05 DE=-2.87D-09 OVMax= 6.36D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.72D-07    CP:  9.88D-01  1.08D+00  9.44D-01  1.03D+00  9.16D-01
                    CP:  1.94D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.33D+00  1.54D+00  2.34D+00  3.00D+00  3.00D+00
                    CP:  2.95D+00
 E= -2900.77626543997     Delta-E=       -0.000000002604 Rises=F Damp=F
 DIIS: error= 5.06D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.77626543997     IErMin=17 ErrMin= 5.06D-07
 ErrMax= 5.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-10 BMatP= 3.61D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.222D-04 0.332D-03-0.712D-04-0.198D-02-0.256D-02-0.569D-02
 Coeff-Com:  0.209D-01 0.544D-01-0.621D-01-0.488D-01 0.756D-01 0.192D+00
 Coeff-Com:  0.398D-01-0.626D+00-0.418D+00 0.874D+00 0.909D+00
 Coeff:     -0.222D-04 0.332D-03-0.712D-04-0.198D-02-0.256D-02-0.569D-02
 Coeff:      0.209D-01 0.544D-01-0.621D-01-0.488D-01 0.756D-01 0.192D+00
 Coeff:      0.398D-01-0.626D+00-0.418D+00 0.874D+00 0.909D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.06D-07 MaxDP=9.82D-06 DE=-2.60D-09 OVMax= 2.65D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.87D-08    CP:  9.88D-01  1.08D+00  9.44D-01  1.03D+00  9.17D-01
                    CP:  1.94D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.34D+00  1.57D+00  2.53D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.39D+00
 E= -2900.77626544036     Delta-E=       -0.000000000388 Rises=F Damp=F
 DIIS: error= 2.56D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.77626544036     IErMin=18 ErrMin= 2.56D-07
 ErrMax= 2.56D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-11 BMatP= 1.09D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.238D-05 0.199D-04 0.394D-04 0.137D-04-0.283D-03-0.105D-02
 Coeff-Com: -0.293D-02-0.137D-02 0.125D-01-0.228D-02-0.289D-01-0.204D-01
 Coeff-Com:  0.133D+00 0.194D+00-0.155D+00-0.378D+00 0.140D+00 0.111D+01
 Coeff:     -0.238D-05 0.199D-04 0.394D-04 0.137D-04-0.283D-03-0.105D-02
 Coeff:     -0.293D-02-0.137D-02 0.125D-01-0.228D-02-0.289D-01-0.204D-01
 Coeff:      0.133D+00 0.194D+00-0.155D+00-0.378D+00 0.140D+00 0.111D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=4.12D-08 MaxDP=5.20D-06 DE=-3.88D-10 OVMax= 8.73D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.20D-08    CP:  9.88D-01  1.08D+00  9.44D-01  1.03D+00  9.17D-01
                    CP:  1.94D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.34D+00  1.58D+00  2.56D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.51D+00  1.38D+00
 E= -2900.77626544037     Delta-E=       -0.000000000010 Rises=F Damp=F
 DIIS: error= 1.61D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.77626544037     IErMin=19 ErrMin= 1.61D-07
 ErrMax= 1.61D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 2.88D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.657D-05-0.104D-03 0.329D-04 0.682D-03 0.692D-03 0.173D-02
 Coeff-Com: -0.832D-02-0.181D-01 0.246D-01 0.156D-01-0.341D-01-0.717D-01
 Coeff-Com:  0.229D-01 0.275D+00 0.994D-01-0.412D+00-0.272D+00 0.292D+00
 Coeff-Com:  0.108D+01
 Coeff:      0.657D-05-0.104D-03 0.329D-04 0.682D-03 0.692D-03 0.173D-02
 Coeff:     -0.832D-02-0.181D-01 0.246D-01 0.156D-01-0.341D-01-0.717D-01
 Coeff:      0.229D-01 0.275D+00 0.994D-01-0.412D+00-0.272D+00 0.292D+00
 Coeff:      0.108D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.57D-08 MaxDP=4.61D-06 DE=-1.00D-11 OVMax= 4.40D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.83D-09    CP:  9.88D-01  1.08D+00  9.44D-01  1.04D+00  9.17D-01
                    CP:  1.94D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.34D+00  1.58D+00  2.57D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.55D+00  1.58D+00  1.81D+00
 E= -2900.77626544044     Delta-E=       -0.000000000078 Rises=F Damp=F
 DIIS: error= 1.19D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.77626544044     IErMin=20 ErrMin= 1.19D-07
 ErrMax= 1.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-12 BMatP= 1.36D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.227D-05-0.283D-04-0.951D-05 0.142D-03 0.286D-03 0.732D-03
 Coeff-Com: -0.403D-03-0.276D-02-0.766D-03 0.394D-02 0.609D-02-0.543D-02
 Coeff-Com: -0.529D-01-0.280D-01 0.813D-01 0.890D-01-0.116D+00-0.445D+00
 Coeff-Com:  0.197D+00 0.127D+01
 Coeff:      0.227D-05-0.283D-04-0.951D-05 0.142D-03 0.286D-03 0.732D-03
 Coeff:     -0.403D-03-0.276D-02-0.766D-03 0.394D-02 0.609D-02-0.543D-02
 Coeff:     -0.529D-01-0.280D-01 0.813D-01 0.890D-01-0.116D+00-0.445D+00
 Coeff:      0.197D+00 0.127D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.96D-08 MaxDP=3.81D-06 DE=-7.82D-11 OVMax= 3.28D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.77626544051     Delta-E=       -0.000000000071 Rises=F Damp=F
 DIIS: error= 1.05D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.77626544051     IErMin=20 ErrMin= 1.05D-07
 ErrMax= 1.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-12 BMatP= 6.23D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.836D-05-0.834D-05-0.103D-03 0.939D-05-0.220D-03 0.185D-02
 Coeff-Com:  0.241D-02-0.452D-02-0.265D-02 0.750D-02 0.155D-01-0.599D-02
 Coeff-Com: -0.642D-01-0.274D-01 0.101D+00 0.767D-01-0.501D-01-0.326D+00
 Coeff-Com: -0.920D-01 0.137D+01
 Coeff:      0.836D-05-0.834D-05-0.103D-03 0.939D-05-0.220D-03 0.185D-02
 Coeff:      0.241D-02-0.452D-02-0.265D-02 0.750D-02 0.155D-01-0.599D-02
 Coeff:     -0.642D-01-0.274D-01 0.101D+00 0.767D-01-0.501D-01-0.326D+00
 Coeff:     -0.920D-01 0.137D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=9.82D-09 MaxDP=1.16D-06 DE=-7.09D-11 OVMax= 2.18D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  9.77D-09    CP:  1.00D+00
 E= -2900.77626544055     Delta-E=       -0.000000000031 Rises=F Damp=F
 DIIS: error= 8.86D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.77626544055     IErMin=20 ErrMin= 8.86D-08
 ErrMax= 8.86D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-12 BMatP= 3.36D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.640D-05 0.138D-04-0.136D-03-0.589D-04-0.116D-02-0.884D-03
 Coeff-Com:  0.429D-02-0.369D-03-0.933D-02-0.603D-02 0.405D-01 0.587D-01
 Coeff-Com: -0.428D-01-0.121D+00 0.403D-01 0.359D+00 0.180D-01-0.935D+00
 Coeff-Com: -0.657D+00 0.225D+01
 Coeff:      0.640D-05 0.138D-04-0.136D-03-0.589D-04-0.116D-02-0.884D-03
 Coeff:      0.429D-02-0.369D-03-0.933D-02-0.603D-02 0.405D-01 0.587D-01
 Coeff:     -0.428D-01-0.121D+00 0.403D-01 0.359D+00 0.180D-01-0.935D+00
 Coeff:     -0.657D+00 0.225D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.21D-08 MaxDP=1.16D-06 DE=-3.09D-11 OVMax= 3.79D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.01D-09    CP:  1.00D+00  1.99D+00
 E= -2900.77626544047     Delta-E=        0.000000000075 Rises=F Damp=F
 DIIS: error= 5.44D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.77626544055     IErMin=20 ErrMin= 5.44D-08
 ErrMax= 5.44D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-13 BMatP= 2.05D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.608D-05-0.916D-04 0.625D-04-0.894D-03-0.610D-03 0.239D-02
 Coeff-Com:  0.606D-03-0.526D-02-0.752D-02 0.141D-01 0.448D-01-0.121D-02
 Coeff-Com: -0.811D-01-0.227D-01 0.132D+00 0.169D+00-0.231D+00-0.930D+00
 Coeff-Com:  0.621D+00 0.130D+01
 Coeff:      0.608D-05-0.916D-04 0.625D-04-0.894D-03-0.610D-03 0.239D-02
 Coeff:      0.606D-03-0.526D-02-0.752D-02 0.141D-01 0.448D-01-0.121D-02
 Coeff:     -0.811D-01-0.227D-01 0.132D+00 0.169D+00-0.231D+00-0.930D+00
 Coeff:      0.621D+00 0.130D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=9.38D-09 MaxDP=8.88D-07 DE= 7.55D-11 OVMax= 2.93D-06

 Error on total polarization charges =  0.01338
 SCF Done:  E(UBHandHLYP) =  -2900.77626544     A.U. after   23 cycles
            NFock= 23  Conv=0.94D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.896615155660D+03 PE=-1.084898511796D+04 EE= 3.065050381373D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Wed May 19 19:17:15 2021, MaxMem=  4294967296 cpu:      9672.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.78255097D+02


 **** Warning!!: The largest beta MO coefficient is  0.77979919D+02

 Leave Link  801 at Wed May 19 19:17:15 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Wed May 19 19:17:22 2021, MaxMem=  4294967296 cpu:        93.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed May 19 19:17:23 2021, MaxMem=  4294967296 cpu:         3.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     241
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed May 19 19:31:22 2021, MaxMem=  4294967296 cpu:      9673.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 850000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.30D+02 2.02D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 1.07D+01 4.40D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 2.47D-01 8.33D-02.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 2.63D-03 4.22D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 2.63D-05 4.91D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 2.41D-07 4.18D-05.
    101 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 1.91D-09 2.68D-06.
     34 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 1.63D-11 2.70D-07.
      3 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 1.45D-13 2.39D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 3.70D-15 3.18D-09.
      3 vectors produced by pass 10 Test12= 7.11D-14 1.00D-09 XBig12= 4.37D-15 3.24D-09.
      3 vectors produced by pass 11 Test12= 7.11D-14 1.00D-09 XBig12= 1.40D-15 3.04D-09.
      3 vectors produced by pass 12 Test12= 7.11D-14 1.00D-09 XBig12= 4.12D-15 3.58D-09.
      3 vectors produced by pass 13 Test12= 7.11D-14 1.00D-09 XBig12= 1.35D-15 1.88D-09.
      3 vectors produced by pass 14 Test12= 7.11D-14 1.00D-09 XBig12= 4.52D-15 4.75D-09.
      1 vectors produced by pass 15 Test12= 7.11D-14 1.00D-09 XBig12= 5.11D-16 1.18D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   769 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.09 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed May 19 20:39:43 2021, MaxMem=  4294967296 cpu:     49834.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     241
 Leave Link  701 at Wed May 19 20:40:19 2021, MaxMem=  4294967296 cpu:       437.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed May 19 20:40:19 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed May 19 20:49:44 2021, MaxMem=  4294967296 cpu:      6886.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.06640146D+00 3.44232804D-01-3.37621453D+00
 Polarizability= 1.97397439D+02 4.89623339D+00 1.63396627D+02
                 4.61919645D+00-6.61208305D+00 1.67481956D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000142369   -0.000322010    0.000205795
      2        6          -0.000030783   -0.000120030   -0.000630762
      3        6          -0.000126731   -0.000355762    0.000078577
      4        1           0.000076704   -0.000090859    0.000238590
      5        1          -0.000132394   -0.000098721   -0.000131512
      6        1          -0.000182897   -0.000090112    0.000053876
      7        7           0.001064396   -0.000014889    0.000807620
      8        1          -0.000227882    0.000058873    0.000104511
      9        1          -0.000309028   -0.000013623    0.000108648
     10        1           0.000325739    0.000405220    0.000037435
     11        8           0.000773711    0.000634052   -0.000444606
     12        1          -0.000199697   -0.000002145    0.000063529
     13        8          -0.000951974   -0.000673130    0.000264364
     14        1          -0.000087194   -0.000302932    0.000444993
     15        6           0.000661707    0.000179365    0.000215043
     16        8           0.001213541    0.000427116   -0.001237209
     17        1           0.000243797    0.000016077   -0.000314827
     18        1          -0.000045492    0.000082713   -0.000011738
     19        1           0.000011695   -0.000070171    0.000030627
     20        6          -0.003017155    0.000180863   -0.000513893
     21        1          -0.000163799    0.000380356   -0.000288574
     22        7          -0.001409874    0.000344130   -0.000686065
     23        6           0.001046738   -0.000282893    0.001311189
     24        1          -0.000254893   -0.000009571    0.000300570
     25        8           0.001457345   -0.000229543    0.000006972
     26        1          -0.000301147   -0.000204798   -0.000277165
     27        8           0.000499564   -0.001410223    0.002310068
     28        8          -0.001964928   -0.003389023    0.000669448
     29        1           0.002281688    0.000532118   -0.001513458
     30        1          -0.000214490    0.002796629    0.000726813
     31       29           0.000499124    0.000172989    0.000627553
     32       17          -0.000121279    0.000192481   -0.000272869
     33        1           0.000072690   -0.000355820   -0.001397116
     34        1          -0.000629169    0.001633271   -0.000886425
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003389023 RMS     0.000851232
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed May 19 20:49:45 2021, MaxMem=  4294967296 cpu:         6.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.003019680 RMS     0.000636130
 Search for a local minimum.
 Step number   2 out of a maximum of  184
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .63613D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -9.17D-04 DEPred=-1.12D-03 R= 8.18D-01
 TightC=F SS=  1.41D+00  RLast= 6.10D-01 DXNew= 5.0454D-01 1.8290D+00
 Trust test= 8.18D-01 RLast= 6.10D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00021   0.00033   0.00081   0.00115   0.00154
     Eigenvalues ---    0.00174   0.00228   0.00260   0.00298   0.00363
     Eigenvalues ---    0.00417   0.00470   0.00625   0.00841   0.01063
     Eigenvalues ---    0.01142   0.01288   0.01400   0.01507   0.01603
     Eigenvalues ---    0.01826   0.01993   0.02628   0.03015   0.03257
     Eigenvalues ---    0.03391   0.03600   0.03763   0.04240   0.04307
     Eigenvalues ---    0.04536   0.04694   0.04769   0.04824   0.04864
     Eigenvalues ---    0.04915   0.05268   0.05286   0.05720   0.05987
     Eigenvalues ---    0.06189   0.06457   0.06816   0.07300   0.07975
     Eigenvalues ---    0.08691   0.09182   0.09524   0.10401   0.11481
     Eigenvalues ---    0.12099   0.12938   0.13241   0.13720   0.14855
     Eigenvalues ---    0.15206   0.15621   0.16934   0.17096   0.17379
     Eigenvalues ---    0.17973   0.18696   0.20520   0.23349   0.24771
     Eigenvalues ---    0.24890   0.27435   0.30011   0.30670   0.32254
     Eigenvalues ---    0.34313   0.35030   0.35419   0.35721   0.35752
     Eigenvalues ---    0.36032   0.36262   0.36497   0.36612   0.37479
     Eigenvalues ---    0.38877   0.44339   0.47011   0.47552   0.48020
     Eigenvalues ---    0.48291   0.51174   0.54780   0.55907   0.55942
     Eigenvalues ---    0.56836   0.57986   0.58224   0.86398   0.88769
     Eigenvalues ---    0.96946
 RFO step:  Lambda=-5.10508200D-04 EMin= 2.06268846D-04
 Quintic linear search produced a step of  0.04364.
 Iteration  1 RMS(Cart)=  0.02812082 RMS(Int)=  0.00111811
 Iteration  2 RMS(Cart)=  0.00155095 RMS(Int)=  0.00056515
 Iteration  3 RMS(Cart)=  0.00000244 RMS(Int)=  0.00056515
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00056515
 ITry= 1 IFail=0 DXMaxC= 1.25D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86492   0.00012  -0.00026   0.00027   0.00002   2.86493
    R2        2.48134  -0.00084  -0.00012  -0.00087  -0.00099   2.48035
    R3        2.27405  -0.00076  -0.00018  -0.00063  -0.00121   2.27285
    R4        2.88607  -0.00010  -0.00003  -0.00007  -0.00010   2.88597
    R5        2.77819   0.00117   0.00034   0.00182   0.00261   2.78079
    R6        2.05139   0.00015   0.00004   0.00042   0.00046   2.05185
    R7        2.04760  -0.00021  -0.00006  -0.00034  -0.00040   2.04720
    R8        2.04896  -0.00009  -0.00003  -0.00023  -0.00025   2.04870
    R9        2.04671   0.00018   0.00004   0.00041   0.00045   2.04716
   R10        1.90773  -0.00002  -0.00003  -0.00023  -0.00026   1.90746
   R11        1.90497   0.00025   0.00006   0.00049   0.00055   1.90552
   R12        3.86467   0.00004   0.00060   0.00430   0.00525   3.86992
   R13        1.80784   0.00021   0.00007   0.00039   0.00046   1.80830
   R14        3.77413   0.00015  -0.00681  -0.02004  -0.02700   3.74713
   R15        2.04887  -0.00054  -0.00017  -0.00131  -0.00148   2.04739
   R16        2.04937  -0.00005   0.00001  -0.00010  -0.00009   2.04928
   R17        2.05095   0.00003   0.00000   0.00007   0.00007   2.05102
   R18        2.87695   0.00017   0.00001  -0.00004  -0.00003   2.87693
   R19        2.28926  -0.00144  -0.00022  -0.00167  -0.00189   2.28737
   R20        1.90318   0.00025   0.00004   0.00035   0.00039   1.90358
   R21        2.86808  -0.00119  -0.00037  -0.00267  -0.00304   2.86504
   R22        2.46328   0.00106   0.00013   0.00117   0.00130   2.46458
   R23        1.92229   0.00002  -0.00018   0.00046   0.00005   1.92235
   R24        3.64273   0.00021  -0.00099   0.00087  -0.00045   3.64228
   R25        2.76678   0.00073   0.00059   0.00497   0.00557   2.77235
   R26        3.82020  -0.00016   0.00103   0.00654   0.00790   3.82810
   R27        2.05609  -0.00036  -0.00011  -0.00090  -0.00102   2.05507
   R28        1.80870  -0.00034  -0.00010  -0.00067  -0.00077   1.80793
   R29        4.44294  -0.00012   0.00015  -0.00267  -0.00252   4.44041
   R30        1.80522  -0.00145  -0.00029  -0.00227  -0.00256   1.80266
   R31        1.79980   0.00197   0.00035   0.00296   0.00331   1.80312
   R32        1.79843   0.00064  -0.00009  -0.00023  -0.00032   1.79811
   R33        1.81011   0.00040   0.00001  -0.00061  -0.00100   1.80910
   R34        4.38814   0.00036  -0.00039  -0.00177  -0.00216   4.38598
    A1        2.05258   0.00019   0.00024   0.00013   0.00066   2.05324
    A2        2.14001   0.00046  -0.00028   0.00177   0.00091   2.14092
    A3        2.09030  -0.00065   0.00004  -0.00198  -0.00166   2.08864
    A4        1.92178  -0.00045  -0.00021  -0.00319  -0.00323   1.91855
    A5        1.90206  -0.00001  -0.00013   0.00167   0.00157   1.90363
    A6        1.88273   0.00017   0.00008   0.00067   0.00058   1.88331
    A7        1.93480   0.00068   0.00083   0.00362   0.00433   1.93913
    A8        1.90696  -0.00025  -0.00035  -0.00208  -0.00241   1.90455
    A9        1.91477  -0.00015  -0.00025  -0.00076  -0.00094   1.91382
   A10        1.93068  -0.00025  -0.00010  -0.00105  -0.00116   1.92953
   A11        1.90228   0.00027   0.00018   0.00201   0.00219   1.90447
   A12        1.93949   0.00001  -0.00001  -0.00025  -0.00025   1.93924
   A13        1.90385   0.00000   0.00000   0.00005   0.00005   1.90390
   A14        1.90350   0.00012   0.00004   0.00020   0.00024   1.90374
   A15        1.88313  -0.00015  -0.00011  -0.00096  -0.00107   1.88206
   A16        1.91580  -0.00013  -0.00010  -0.00152  -0.00175   1.91406
   A17        1.90749   0.00050   0.00016   0.00233   0.00243   1.90993
   A18        2.04431  -0.00041   0.00037   0.00171   0.00240   2.04672
   A19        1.85446  -0.00014  -0.00008  -0.00065  -0.00069   1.85378
   A20        1.82925   0.00044   0.00015   0.00193   0.00215   1.83140
   A21        1.90251  -0.00025  -0.00055  -0.00408  -0.00490   1.89761
   A22        1.97509   0.00004   0.00013   0.00108   0.00122   1.97631
   A23        2.50656   0.00039   0.00182   0.00584   0.00941   2.51597
   A24        1.89683  -0.00004  -0.00007  -0.00043  -0.00050   1.89633
   A25        1.86466  -0.00005  -0.00001  -0.00016  -0.00017   1.86449
   A26        1.89782   0.00018   0.00019   0.00193   0.00212   1.89993
   A27        1.90296   0.00001   0.00006   0.00005   0.00011   1.90307
   A28        1.94083  -0.00013  -0.00015  -0.00092  -0.00107   1.93976
   A29        1.95829   0.00004  -0.00001  -0.00043  -0.00044   1.95785
   A30        2.11814  -0.00116  -0.00001  -0.00024  -0.00026   2.11789
   A31        2.07683   0.00124   0.00012   0.00098   0.00110   2.07793
   A32        2.08754  -0.00009  -0.00011  -0.00078  -0.00088   2.08666
   A33        2.81323   0.00005  -0.00140  -0.00249  -0.00610   2.80713
   A34        1.86835  -0.00052   0.00006   0.00102   0.00116   1.86951
   A35        1.92619   0.00079  -0.00021  -0.00109  -0.00144   1.92475
   A36        1.90447   0.00107   0.00016   0.01229   0.01232   1.91679
   A37        1.92121   0.00085  -0.00020  -0.00316  -0.00295   1.91826
   A38        1.86323   0.00084   0.00009   0.00359   0.00266   1.86589
   A39        1.97634  -0.00291   0.00011  -0.01176  -0.01098   1.96536
   A40        1.99976   0.00028  -0.00042  -0.00284  -0.00326   1.99650
   A41        1.96679   0.00213   0.00051   0.00552   0.00603   1.97282
   A42        1.91118  -0.00059   0.00014   0.00088   0.00102   1.91220
   A43        1.87282  -0.00235  -0.00023  -0.00228  -0.00250   1.87032
   A44        1.81970   0.00061   0.00031   0.00168   0.00199   1.82169
   A45        1.88492  -0.00024  -0.00033  -0.00342  -0.00376   1.88117
   A46        1.96991   0.00034   0.00016   0.00117   0.00134   1.97125
   A47        2.21154   0.00008   0.00042   0.00996   0.01031   2.22185
   A48        1.96726  -0.00002   0.00013   0.00325   0.00330   1.97056
   A49        1.85708  -0.00002  -0.00005   0.00057   0.00042   1.85749
   A50        2.61421  -0.00186   0.00577  -0.04482  -0.04029   2.57392
   A51        1.82464  -0.00114  -0.00171   0.00831   0.00170   1.82635
   A52        1.84266   0.00302  -0.00132   0.03267   0.03012   1.87278
   A53        2.44143   0.00111   0.00752   0.01605   0.02039   2.46182
   A54        1.61532   0.00015  -0.00055  -0.00036  -0.00071   1.61461
   A55        1.69604   0.00030  -0.00006   0.00568   0.00534   1.70138
   A56        1.57758   0.00011  -0.00002   0.00356   0.00376   1.58134
   A57        1.64758   0.00028   0.00010   0.00811   0.00792   1.65550
   A58        1.60468   0.00001   0.00041  -0.00084  -0.00043   1.60425
   A59        3.19291   0.00026  -0.00057   0.00320   0.00304   3.19595
   A60        2.93757  -0.00058  -0.00005  -0.01387  -0.01336   2.92421
    D1       -1.29170   0.00048   0.00111   0.00360   0.00465  -1.28705
    D2        2.86579  -0.00007   0.00029   0.00006   0.00032   2.86612
    D3        0.78794   0.00002   0.00062  -0.00035   0.00024   0.78818
    D4        1.82402   0.00048   0.00115  -0.00037   0.00100   1.82502
    D5       -0.30168  -0.00007   0.00033  -0.00391  -0.00332  -0.30501
    D6       -2.37953   0.00002   0.00066  -0.00432  -0.00341  -2.38294
    D7       -0.07627   0.00004  -0.00037  -0.00555  -0.00579  -0.08206
    D8        3.09044   0.00003  -0.00041  -0.00176  -0.00229   3.08815
    D9       -2.85896  -0.00011  -0.00058  -0.03940  -0.04050  -2.89946
   D10        0.25621  -0.00010  -0.00054  -0.04342  -0.04419   0.21203
   D11       -1.10499  -0.00011  -0.00021  -0.00336  -0.00362  -1.10861
   D12        3.08504  -0.00013  -0.00026  -0.00405  -0.00435   3.08069
   D13        1.01204  -0.00012  -0.00024  -0.00398  -0.00427   1.00777
   D14        1.00114   0.00003   0.00004  -0.00102  -0.00097   1.00018
   D15       -1.09201   0.00000  -0.00002  -0.00171  -0.00170  -1.09371
   D16        3.11817   0.00002   0.00001  -0.00164  -0.00162   3.11655
   D17        3.11341   0.00010   0.00003  -0.00103  -0.00097   3.11244
   D18        1.02025   0.00008  -0.00002  -0.00171  -0.00171   1.01855
   D19       -1.05275   0.00009   0.00000  -0.00165  -0.00162  -1.05437
   D20       -1.64768  -0.00010  -0.00032  -0.00244  -0.00261  -1.65029
   D21        2.60812  -0.00013  -0.00026  -0.00213  -0.00218   2.60594
   D22        0.43441   0.00010   0.00006   0.00010   0.00054   0.43495
   D23        2.51772   0.00004  -0.00051  -0.00186  -0.00238   2.51534
   D24        0.49034   0.00000  -0.00045  -0.00155  -0.00195   0.48839
   D25       -1.68337   0.00023  -0.00012   0.00069   0.00077  -1.68260
   D26        0.41007   0.00002  -0.00045  -0.00109  -0.00153   0.40854
   D27       -1.61731  -0.00002  -0.00039  -0.00078  -0.00110  -1.61841
   D28        2.49217   0.00021  -0.00007   0.00146   0.00162   2.49379
   D29        3.02696   0.00007  -0.00114  -0.01134  -0.01249   3.01447
   D30        1.41636   0.00002  -0.00149  -0.01072  -0.01223   1.40413
   D31       -1.12856  -0.00002  -0.00093  -0.01075  -0.01156  -1.14013
   D32       -2.73916  -0.00007  -0.00127  -0.01013  -0.01130  -2.75046
   D33        0.85074  -0.00008  -0.00118  -0.01233  -0.01344   0.83730
   D34       -0.75985  -0.00012  -0.00152  -0.01171  -0.01318  -0.77303
   D35        2.81172   0.00055   0.00927   0.17940   0.18867   3.00039
   D36        3.13633  -0.00060   0.00001   0.00146   0.00146   3.13779
   D37        0.98826   0.00062   0.00024   0.00230   0.00254   0.99080
   D38       -1.11002  -0.00006   0.00024   0.00241   0.00264  -1.10738
   D39        1.04846  -0.00058   0.00007   0.00131   0.00138   1.04984
   D40       -1.09961   0.00065   0.00030   0.00216   0.00246  -1.09715
   D41        3.08530  -0.00004   0.00030   0.00227   0.00256   3.08786
   D42       -1.08814  -0.00053   0.00011   0.00224   0.00234  -1.08579
   D43        3.04698   0.00070   0.00034   0.00308   0.00342   3.05040
   D44        0.94870   0.00001   0.00033   0.00319   0.00352   0.95222
   D45       -2.46806  -0.00046   0.00005  -0.00653  -0.00649  -2.47455
   D46       -0.27021   0.00068   0.00023  -0.00312  -0.00289  -0.27310
   D47        1.72646  -0.00030  -0.00010  -0.00717  -0.00727   1.71919
   D48        0.71319  -0.00038   0.00010  -0.00536  -0.00526   0.70793
   D49        2.91104   0.00077   0.00029  -0.00195  -0.00166   2.90938
   D50       -1.37547  -0.00021  -0.00004  -0.00600  -0.00605  -1.38152
   D51        3.12075   0.00012   0.00025   0.00294   0.00319   3.12395
   D52       -0.05956  -0.00002   0.00019   0.00177   0.00196  -0.05760
   D53       -2.51073  -0.00044  -0.00303  -0.05717  -0.06038  -2.57111
   D54        1.67854  -0.00155  -0.00270  -0.05468  -0.05767   1.62086
   D55       -0.47308   0.00096  -0.00277  -0.04069  -0.04420  -0.51727
   D56       -3.05274  -0.00008  -0.01104   0.06032   0.04932  -3.00343
   D57        0.17017  -0.00076   0.01254   0.15023   0.16103   0.33120
   D58       -1.48396  -0.00038   0.00058   0.01666   0.01722  -1.46674
   D59        2.58187  -0.00047   0.00094   0.01817   0.01908   2.60096
   D60        0.62936   0.00006   0.00084   0.01891   0.01972   0.64908
   D61        0.57456  -0.00002   0.00040   0.01530   0.01596   0.59052
   D62       -1.64279  -0.00011   0.00076   0.01681   0.01782  -1.62497
   D63        2.68787   0.00042   0.00067   0.01755   0.01846   2.70634
   D64        2.65854  -0.00028   0.00045   0.00989   0.01012   2.66866
   D65        0.44118  -0.00037   0.00081   0.01140   0.01199   0.45317
   D66       -1.51133   0.00016   0.00071   0.01214   0.01263  -1.49871
   D67       -1.07598   0.00011  -0.00096  -0.01017  -0.01130  -1.08728
   D68        0.52932   0.00013  -0.00055  -0.01066  -0.01133   0.51799
   D69       -3.08951  -0.00026  -0.00116  -0.01936  -0.02031  -3.10982
   D70       -1.48421  -0.00024  -0.00074  -0.01986  -0.02034  -1.50455
   D71        1.07671  -0.00011  -0.00104  -0.01066  -0.01176   1.06495
   D72        2.68201  -0.00009  -0.00062  -0.01116  -0.01179   2.67022
   D73        0.72457  -0.00023   0.00069   0.02126   0.02225   0.74683
   D74       -2.21300   0.00036   0.00074   0.03513   0.03561  -2.17739
   D75        2.42233   0.00008   0.00064   0.02690   0.02756   2.44989
   D76       -1.61333  -0.00027   0.00007   0.00260   0.00293  -1.61040
   D77        1.73229   0.00032   0.00011   0.01647   0.01628   1.74857
   D78        0.08443   0.00004   0.00001   0.00824   0.00823   0.09266
   D79        0.21851  -0.00042  -0.01136  -0.17012  -0.18248   0.03604
   D80       -2.88063  -0.00060   0.00308  -0.11960  -0.11668  -2.99731
         Item               Value     Threshold  Converged?
 Maximum Force            0.003020     0.000450     NO 
 RMS     Force            0.000636     0.000300     NO 
 Maximum Displacement     0.125467     0.001800     NO 
 RMS     Displacement     0.027966     0.001200     NO 
 Predicted change in Energy=-3.100573D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed May 19 20:49:58 2021, MaxMem=  4294967296 cpu:       134.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.150795   -1.526088    0.263473
      2          6           0       -2.720989   -0.345336    1.024482
      3          6           0       -3.871697    0.275721    0.235513
      4          1           0       -3.515148    0.675276   -0.706209
      5          1           0       -4.309227    1.078433    0.818225
      6          1           0       -4.648529   -0.453394    0.039342
      7          7           0       -1.650535    0.636184    1.261449
      8          1           0       -3.097918   -0.711189    1.974755
      9          1           0       -1.242507    0.480786    2.171517
     10          1           0       -2.045099    1.563857    1.284477
     11          8           0       -2.858364   -2.631213    0.234851
     12          1           0       -3.648341   -2.587700    0.773107
     13          8           0       -1.105100   -1.473163   -0.328391
     14          1           0        4.208302   -0.322432   -1.716959
     15          6           0        3.897043   -0.765822   -0.778688
     16          8           0        1.096450   -0.334328    1.437508
     17          1           0        1.826170    1.042915   -1.694070
     18          1           0        3.537411   -1.770408   -0.972250
     19          1           0        4.779455   -0.820841   -0.149156
     20          6           0        2.271923   -0.413006    1.159655
     21          1           0        1.505508   -0.551663   -1.609461
     22          7           0        1.652922    0.286355   -1.051952
     23          6           0        2.805508    0.099162   -0.163818
     24          1           0        4.001186   -0.943712    1.722741
     25          8           0        3.098726   -0.908205    2.038350
     26          1           0        3.208064    1.082082    0.069566
     27          8           0        0.849441    2.575632    0.907394
     28          8           0        0.834724   -2.268144   -2.173959
     29          1           0        0.892260   -2.987568   -2.794045
     30          1           0        0.033538   -2.394064   -1.665298
     31         29           0       -0.065888    0.627776   -0.035702
     32         17           0       -1.069130    1.833756   -1.746251
     33          1           0        0.922911    2.789828    1.834054
     34          1           0        0.560328    3.371997    0.468472
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516058   0.000000
     3  C    2.491746   1.527191   0.000000
     4  H    2.765456   2.160470   1.083334   0.000000
     5  H    3.427843   2.142932   1.084128   1.765502   0.000000
     6  H    2.727560   2.167392   1.083309   1.764736   1.751650
     7  N    2.433442   1.471532   2.473063   2.711087   2.731424
     8  H    2.118865   1.085791   2.144221   3.046955   2.451035
     9  H    2.914303   2.045501   3.271514   3.672062   3.404901
    10  H    3.255976   2.041921   2.469024   2.629344   2.362054
    11  O    1.312545   2.422318   3.078491   3.499976   4.025767
    12  H    1.905096   2.439543   2.921998   3.585126   3.725498
    13  O    1.202739   2.390263   3.321240   3.250672   4.253445
    14  H    6.768236   7.451919   8.334045   7.852944   8.996548
    15  C    6.183886   6.872160   7.903590   7.551331   8.561207
    16  O    3.652841   3.839733   5.147760   5.184753   5.621454
    17  H    5.123281   5.476716   6.064451   5.444328   6.629931
    18  H    5.826010   6.722004   7.780758   7.469320   8.537647
    19  H    6.978252   7.606589   8.728851   8.446841   9.335267
    20  C    4.647853   4.995200   6.250796   6.177055   6.756663
    21  H    4.222078   4.984326   5.744809   5.246736   6.508611
    22  N    4.414018   4.882797   5.672661   5.194203   6.298584
    23  C    5.233446   5.670256   6.691465   6.369992   7.248644
    24  H    6.349448   6.784781   8.104390   8.063263   8.600592
    25  O    5.575791   5.934125   7.296485   7.333714   7.766158
    26  H    5.963012   6.172767   7.127465   6.780037   7.554479
    27  O    5.122515   4.614513   5.294351   5.026401   5.372281
    28  O    3.924927   5.154641   5.867470   5.453385   6.827370
    29  H    4.554616   5.883716   6.520932   6.099241   7.525711
    30  H    3.040535   4.361150   5.098204   4.788932   6.089805
    31  Cu   3.012552   3.020016   3.831668   3.514147   4.351805
    32  Cl   4.061717   3.892820   3.769515   2.899443   4.200629
    33  H    5.526438   4.874696   5.644850   5.533591   5.597861
    34  H    5.602093   4.989464   5.411473   5.026101   5.394008
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.415947   0.000000
     8  H    2.493326   2.102174   0.000000
     9  H    4.125512   1.009385   2.214062   0.000000
    10  H    3.521009   1.008359   2.600143   1.613703   0.000000
    11  O    2.825918   3.631617   2.602142   4.005772   4.400196
    12  H    2.468613   3.824021   2.295259   4.142366   4.479655
    13  O    3.705542   2.697116   3.139492   3.175900   3.564889
    14  H    9.030238   6.641975   8.195165   6.743643   7.188305
    15  C    8.590319   6.074817   7.517574   6.055800   6.707690
    16  O    5.913867   2.918701   4.245395   2.583389   3.673670
    17  H    6.867706   4.581266   6.386219   4.967448   4.912214
    18  H    8.352691   6.139697   7.337191   6.148070   6.882918
    19  H    9.437024   6.742217   8.159413   6.583600   7.369981
    20  C    7.010663   4.061630   5.439531   3.764831   4.749763
    21  H    6.371843   4.428738   5.836402   4.786788   5.045505
    22  N    6.437890   4.048090   5.720710   4.337288   4.557002
    23  C    7.477250   4.709150   6.330924   4.688908   5.269846
    24  H    8.825634   5.886494   7.107380   5.452239   6.560300
    25  O    8.013916   5.054126   6.200102   4.559971   5.756592
    26  H    8.005289   5.022488   6.827223   4.958562   5.413302
    27  O    6.336891   3.183817   5.246341   3.219104   3.089376
    28  O    6.185312   5.139423   5.924661   5.545690   5.910871
    29  H    6.719410   6.003701   6.621546   6.422112   6.780700
    30  H    5.347312   4.536999   5.088032   4.961271   5.356029
    31  Cu   4.709050   2.047871   3.876592   2.505565   2.556638
    32  Cl   4.607765   3.289145   4.943542   4.148433   3.195415
    33  H    6.691817   3.404215   5.333290   3.183487   3.257932
    34  H    6.476879   3.605745   5.685425   3.809157   3.274673
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.956910   0.000000
    13  O    2.175375   2.987234   0.000000
    14  H    7.686208   8.547439   5.611109   0.000000
    15  C    7.081135   7.915815   5.071936   1.083434   0.000000
    16  O    4.728913   5.294540   3.043381   4.431075   3.597365
    17  H    6.258180   7.017022   4.097325   2.745770   2.897926
    18  H    6.565364   7.439709   4.696362   1.761057   1.084433
    19  H    7.858829   8.660260   5.923313   1.741446   1.085352
    20  C    5.665294   6.318880   3.839597   3.468814   2.553951
    21  H    5.173915   6.031935   3.050505   2.714626   2.540765
    22  N    5.524470   6.300351   3.350542   2.709765   2.493558
    23  C    6.300265   7.053313   4.218074   2.134905   1.522403
    24  H    7.219065   7.881609   5.528257   3.501489   2.509908
    25  O    6.458196   7.067140   4.857242   3.959372   2.931431
    26  H    7.114592   7.808492   5.029019   2.482903   2.146853
    27  O    6.427392   6.848947   4.662632   5.154411   4.826600
    28  O    4.424148   5.374494   2.793033   3.921183   3.685315
    29  H    4.834085   5.788050   3.516009   4.388530   4.245767
    30  H    3.468415   4.420356   1.982896   4.660792   4.285314
    31  Cu   4.300247   4.881334   2.362112   4.690226   4.266025
    32  Cl   5.202122   5.705153   3.598240   5.700990   5.688309
    33  H    6.800233   7.137209   5.192503   5.752360   5.321140
    34  H    6.912349   7.302307   5.184999   5.633172   5.459910
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.498010   0.000000
    18  H    3.718542   3.371077   0.000000
    19  H    4.039644   3.818670   1.766872   0.000000
    20  C    1.210426   3.234525   2.826485   2.857802   0.000000
    21  H    3.081978   1.628700   2.453570   3.594951   2.876565
    22  N    2.625323   1.007330   2.790686   3.437461   2.400724
    23  C    2.381814   2.047302   2.164379   2.177863   1.516116
    24  H    2.981644   4.511318   2.856832   2.030960   1.894483
    25  O    2.167823   4.399685   3.162207   2.760011   1.304197
    26  H    2.887282   2.240887   3.054595   2.477544   2.073630
    27  O    2.968148   3.173458   5.444842   5.300692   3.319495
    28  O    4.104978   3.489466   2.999393   4.664270   4.076771
    29  H    4.998742   4.280996   3.434710   5.176913   4.915647
    30  H    3.872945   3.876491   3.625794   5.224696   4.112824
    31  Cu   2.108796   2.549982   4.428563   5.058529   2.824441
    32  Cl   4.418897   3.001818   5.899940   6.618424   4.965366
    33  H    3.154000   4.039213   5.958750   5.642959   3.540168
    34  H    3.868242   3.421047   6.114166   5.980166   4.211120
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.017262   0.000000
    23  C    2.050234   1.467065   0.000000
    24  H    4.181589   3.837491   2.465023   0.000000
    25  O    3.996498   3.614871   2.439325   0.956714   0.000000
    26  H    2.896023   2.075921   1.087497   2.732375   2.801661
    27  O    4.067550   3.118558   3.332656   4.794171   4.298310
    28  O    1.927412   2.907545   3.678152   5.192771   4.971789
    29  H    2.777219   3.785772   4.484029   5.851848   5.704760
    30  H    2.358867   3.191120   4.019259   5.415216   5.031915
    31  Cu   2.517356   2.025744   2.922458   4.701360   4.083591
    32  Cl   3.512506   3.207189   4.530533   6.742132   6.261995
    33  H    4.833506   3.889643   3.843871   4.840196   4.295504
    34  H    4.539414   3.609243   4.018964   5.660215   5.218056
                   26         27         28         29         30
    26  H    0.000000
    27  O    2.914747   0.000000
    28  O    4.678692   5.740830   0.000000
    29  H    5.488648   6.682191   0.951518   0.000000
    30  H    5.017066   5.655291   0.957336   1.537440   0.000000
    31  Cu   3.306998   2.349766   3.710741   4.647280   3.434674
    32  Cl   4.707078   3.357548   4.542376   5.309434   4.369999
    33  H    3.354361   0.953926   6.454071   7.402604   6.317371
    34  H    3.523257   0.954167   6.234495   7.155296   6.170733
                   31         32         33         34
    31  Cu   0.000000
    32  Cl   2.320961   0.000000
    33  H    3.024596   4.207242   0.000000
    34  H    2.859561   3.150606   1.528136   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.32D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.157046    1.493685   -0.315469
      2          6           0       -2.718958    0.291490   -1.048556
      3          6           0       -3.867115   -0.317308   -0.246426
      4          1           0       -3.509611   -0.691867    0.705157
      5          1           0       -4.298914   -1.136476   -0.810205
      6          1           0       -4.648620    0.411611   -0.068982
      7          7           0       -1.642255   -0.688963   -1.260286
      8          1           0       -3.096626    0.632028   -2.007900
      9          1           0       -1.233776   -0.553094   -2.173273
     10          1           0       -2.031194   -1.619292   -1.261470
     11          8           0       -2.871295    2.594876   -0.314502
     12          1           0       -3.660170    2.533611   -0.852646
     13          8           0       -1.111959    1.461381    0.278949
     14          1           0        4.206139    0.376660    1.702241
     15          6           0        3.893654    0.795397    0.753115
     16          8           0        1.099106    0.293629   -1.455904
     17          1           0        1.832303   -1.003236    1.709003
     18          1           0        3.527687    1.802164    0.921881
     19          1           0        4.776683    0.840555    0.123662
     20          6           0        2.273658    0.386099   -1.178402
     21          1           0        1.502182    0.586868    1.585498
     22          7           0        1.655489   -0.263447    1.048577
     23          6           0        2.808288   -0.090758    0.157782
     24          1           0        4.000556    0.913527   -1.751732
     25          8           0        3.098811    0.864955   -2.067643
     26          1           0        3.217107   -1.076566   -0.051258
     27          8           0        0.868801   -2.604139   -0.856072
     28          8           0        0.820218    2.312374    2.107483
     29          1           0        0.872474    3.046881    2.710108
     30          1           0        0.019068    2.421137    1.594822
     31         29           0       -0.059676   -0.639677    0.038480
     32         17           0       -1.058261   -1.810097    1.776239
     33          1           0        0.944977   -2.840176   -1.777190
     34          1           0        0.583813   -3.391420   -0.398463
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5045242      0.2964306      0.2676744
 Leave Link  202 at Wed May 19 20:49:59 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1986.4373646861 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2518
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.26D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     176
 GePol: Fraction of low-weight points (<1% of avg)   =       6.99%
 GePol: Cavity surface area                          =    332.160 Ang**2
 GePol: Cavity volume                                =    357.784 Ang**3
 Leave Link  301 at Wed May 19 20:49:59 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  1.11D-05  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   534   534   534   534   534 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Wed May 19 20:50:03 2021, MaxMem=  4294967296 cpu:        46.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed May 19 20:50:03 2021, MaxMem=  4294967296 cpu:         4.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-12741.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995    0.002750   -0.001219   -0.000273 Ang=   0.35 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.39059674793    
 Leave Link  401 at Wed May 19 20:50:17 2021, MaxMem=  4294967296 cpu:       163.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 850000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19020972.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for   2486.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.47D-15 for   2305   2125.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2486.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.61D-13 for   2229   1990.
 E= -2900.77321073888    
 DIIS: error= 2.19D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.77321073888     IErMin= 1 ErrMin= 2.19D-03
 ErrMax= 2.19D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-02 BMatP= 1.03D-02
 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.19D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.448 Goal=   None    Shift=    0.000
 Gap=     0.446 Goal=   None    Shift=    0.000
 GapD=    0.446 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=6.47D-04 MaxDP=7.85D-02              OVMax= 1.90D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.42D-04    CP:  1.00D+00
 E= -2900.77643014692     Delta-E=       -0.003219408037 Rises=F Damp=F
 DIIS: error= 4.61D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.77643014692     IErMin= 2 ErrMin= 4.61D-04
 ErrMax= 4.61D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-04 BMatP= 1.03D-02
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.61D-03
 Coeff-Com: -0.115D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.114D+00 0.111D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=8.11D-05 MaxDP=1.03D-02 DE=-3.22D-03 OVMax= 4.96D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.09D-05    CP:  1.01D+00  1.10D+00
 E= -2900.77654122428     Delta-E=       -0.000111077357 Rises=F Damp=F
 DIIS: error= 2.73D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.77654122428     IErMin= 3 ErrMin= 2.73D-04
 ErrMax= 2.73D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 2.74D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03
 Coeff-Com: -0.626D-01 0.487D+00 0.575D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.624D-01 0.486D+00 0.576D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.57D-05 MaxDP=1.27D-03 DE=-1.11D-04 OVMax= 1.18D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.53D-05    CP:  1.01D+00  1.10D+00  9.65D-01
 E= -2900.77656080930     Delta-E=       -0.000019585018 Rises=F Damp=F
 DIIS: error= 5.75D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.77656080930     IErMin= 4 ErrMin= 5.75D-05
 ErrMax= 5.75D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-05 BMatP= 1.11D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.299D-02-0.704D-01 0.211D+00 0.856D+00
 Coeff:      0.299D-02-0.704D-01 0.211D+00 0.856D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=8.83D-06 MaxDP=1.71D-03 DE=-1.96D-05 OVMax= 7.75D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.97D-06    CP:  1.01D+00  1.10D+00  1.04D+00  9.05D-01
 E= -2900.77656521801     Delta-E=       -0.000004408709 Rises=F Damp=F
 DIIS: error= 4.99D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.77656521801     IErMin= 5 ErrMin= 4.99D-05
 ErrMax= 4.99D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-06 BMatP= 1.30D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.529D-02-0.631D-01 0.534D-01 0.370D+00 0.634D+00
 Coeff:      0.529D-02-0.631D-01 0.534D-01 0.370D+00 0.634D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.02D-06 MaxDP=5.61D-04 DE=-4.41D-06 OVMax= 5.12D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.37D-06    CP:  1.01D+00  1.10D+00  1.06D+00  9.97D-01  9.09D-01
 E= -2900.77656646819     Delta-E=       -0.000001250180 Rises=F Damp=F
 DIIS: error= 4.74D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.77656646819     IErMin= 6 ErrMin= 4.74D-05
 ErrMax= 4.74D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-07 BMatP= 2.13D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.532D-03 0.874D-03-0.371D-01-0.111D+00 0.139D+00 0.101D+01
 Coeff:      0.532D-03 0.874D-03-0.371D-01-0.111D+00 0.139D+00 0.101D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.14D-06 MaxDP=1.65D-04 DE=-1.25D-06 OVMax= 7.98D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.43D-06    CP:  1.01D+00  1.10D+00  1.06D+00  1.02D+00  1.03D+00
                    CP:  1.52D+00
 E= -2900.77656790909     Delta-E=       -0.000001440901 Rises=F Damp=F
 DIIS: error= 4.24D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.77656790909     IErMin= 7 ErrMin= 4.24D-05
 ErrMax= 4.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-07 BMatP= 8.75D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.290D-02 0.355D-01-0.305D-01-0.204D+00-0.342D+00 0.340D-01
 Coeff-Com:  0.151D+01
 Coeff:     -0.290D-02 0.355D-01-0.305D-01-0.204D+00-0.342D+00 0.340D-01
 Coeff:      0.151D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.24D-06 MaxDP=2.80D-04 DE=-1.44D-06 OVMax= 1.36D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.32D-06    CP:  1.01D+00  1.10D+00  1.06D+00  1.05D+00  1.19D+00
                    CP:  2.20D+00  2.50D+00
 E= -2900.77656994198     Delta-E=       -0.000002032893 Rises=F Damp=F
 DIIS: error= 3.41D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.77656994198     IErMin= 8 ErrMin= 3.41D-05
 ErrMax= 3.41D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-07 BMatP= 6.43D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.256D-02 0.241D-01 0.155D-01-0.265D-01-0.369D+00-0.959D+00
 Coeff-Com:  0.971D+00 0.135D+01
 Coeff:     -0.256D-02 0.241D-01 0.155D-01-0.265D-01-0.369D+00-0.959D+00
 Coeff:      0.971D+00 0.135D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=4.73D-06 MaxDP=4.20D-04 DE=-2.03D-06 OVMax= 2.02D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.85D-06    CP:  1.01D+00  1.10D+00  1.07D+00  1.08D+00  1.35D+00
                    CP:  3.00D+00  3.00D+00  2.41D+00
 E= -2900.77657219540     Delta-E=       -0.000002253418 Rises=F Damp=F
 DIIS: error= 2.25D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.77657219540     IErMin= 9 ErrMin= 2.25D-05
 ErrMax= 2.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-07 BMatP= 4.79D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.757D-03-0.162D-01 0.446D-01 0.191D+00 0.245D-01-0.879D+00
 Coeff-Com: -0.753D+00 0.121D+01 0.118D+01
 Coeff:      0.757D-03-0.162D-01 0.446D-01 0.191D+00 0.245D-01-0.879D+00
 Coeff:     -0.753D+00 0.121D+01 0.118D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=6.00D-06 MaxDP=5.39D-04 DE=-2.25D-06 OVMax= 2.58D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.04D-06    CP:  1.01D+00  1.10D+00  1.07D+00  1.11D+00  1.50D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.65D+00
 E= -2900.77657374124     Delta-E=       -0.000001545839 Rises=F Damp=F
 DIIS: error= 7.30D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.77657374124     IErMin=10 ErrMin= 7.30D-06
 ErrMax= 7.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-08 BMatP= 2.96D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.143D-02-0.185D-01 0.162D-01 0.108D+00 0.157D+00-0.727D-01
 Coeff-Com: -0.750D+00 0.852D-01 0.584D+00 0.889D+00
 Coeff:      0.143D-02-0.185D-01 0.162D-01 0.108D+00 0.157D+00-0.727D-01
 Coeff:     -0.750D+00 0.852D-01 0.584D+00 0.889D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.64D-06 MaxDP=2.33D-04 DE=-1.55D-06 OVMax= 1.09D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.25D-06    CP:  1.01D+00  1.10D+00  1.07D+00  1.12D+00  1.56D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.48D+00
 E= -2900.77657395274     Delta-E=       -0.000000211503 Rises=F Damp=F
 DIIS: error= 3.58D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.77657395274     IErMin=11 ErrMin= 3.58D-06
 ErrMax= 3.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-09 BMatP= 6.31D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.745D-04-0.178D-03-0.353D-02-0.110D-01 0.124D-01 0.887D-01
 Coeff-Com:  0.367D-01-0.158D+00-0.707D-01 0.680D-01 0.104D+01
 Coeff:      0.745D-04-0.178D-03-0.353D-02-0.110D-01 0.124D-01 0.887D-01
 Coeff:      0.367D-01-0.158D+00-0.707D-01 0.680D-01 0.104D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.13D-07 MaxDP=4.18D-05 DE=-2.12D-07 OVMax= 1.66D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.72D-07    CP:  1.01D+00  1.10D+00  1.07D+00  1.12D+00  1.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.54D+00
                    CP:  1.28D+00
 E= -2900.77657396592     Delta-E=       -0.000000013180 Rises=F Damp=F
 DIIS: error= 2.97D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.77657396592     IErMin=12 ErrMin= 2.97D-06
 ErrMax= 2.97D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-09 BMatP= 6.09D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.200D-03 0.289D-02-0.375D-02-0.207D-01-0.209D-01 0.418D-01
 Coeff-Com:  0.136D+00-0.764D-01-0.112D+00-0.126D+00 0.383D+00 0.796D+00
 Coeff:     -0.200D-03 0.289D-02-0.375D-02-0.207D-01-0.209D-01 0.418D-01
 Coeff:      0.136D+00-0.764D-01-0.112D+00-0.126D+00 0.383D+00 0.796D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.78D-07 MaxDP=1.28D-05 DE=-1.32D-08 OVMax= 3.92D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.10D-07    CP:  1.01D+00  1.10D+00  1.07D+00  1.12D+00  1.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.37D+00  1.22D+00
 E= -2900.77657397042     Delta-E=       -0.000000004501 Rises=F Damp=F
 DIIS: error= 2.65D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.77657397042     IErMin=13 ErrMin= 2.65D-06
 ErrMax= 2.65D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-09 BMatP= 3.37D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.443D-04 0.376D-03 0.671D-03 0.136D-02-0.636D-02-0.219D-01
 Coeff-Com:  0.243D-02 0.387D-01 0.130D-01-0.354D-01-0.291D+00 0.111D+00
 Coeff-Com:  0.119D+01
 Coeff:     -0.443D-04 0.376D-03 0.671D-03 0.136D-02-0.636D-02-0.219D-01
 Coeff:      0.243D-02 0.387D-01 0.130D-01-0.354D-01-0.291D+00 0.111D+00
 Coeff:      0.119D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.54D-07 MaxDP=1.23D-05 DE=-4.50D-09 OVMax= 3.81D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.96D-08    CP:  1.01D+00  1.10D+00  1.07D+00  1.12D+00  1.59D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.43D+00  1.44D+00  1.71D+00
 E= -2900.77657397527     Delta-E=       -0.000000004851 Rises=F Damp=F
 DIIS: error= 2.33D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.77657397527     IErMin=14 ErrMin= 2.33D-06
 ErrMax= 2.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 2.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.158D-03-0.240D-02 0.345D-02 0.184D-01 0.163D-01-0.418D-01
 Coeff-Com: -0.123D+00 0.807D-01 0.103D+00 0.107D+00-0.444D+00-0.729D+00
 Coeff-Com:  0.342D+00 0.167D+01
 Coeff:      0.158D-03-0.240D-02 0.345D-02 0.184D-01 0.163D-01-0.418D-01
 Coeff:     -0.123D+00 0.807D-01 0.103D+00 0.107D+00-0.444D+00-0.729D+00
 Coeff:      0.342D+00 0.167D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.64D-07 MaxDP=2.48D-05 DE=-4.85D-09 OVMax= 6.65D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.42D-08    CP:  1.01D+00  1.10D+00  1.07D+00  1.12D+00  1.59D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.50D+00  1.77D+00  3.00D+00  2.60D+00
 E= -2900.77657398234     Delta-E=       -0.000000007069 Rises=F Damp=F
 DIIS: error= 1.67D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.77657398234     IErMin=15 ErrMin= 1.67D-06
 ErrMax= 1.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-10 BMatP= 1.57D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.137D-03-0.181D-02 0.140D-02 0.951D-02 0.164D-01-0.187D-02
 Coeff-Com: -0.768D-01 0.947D-02 0.471D-01 0.104D+00 0.282D-01-0.609D+00
 Coeff-Com: -0.110D+01 0.112D+01 0.145D+01
 Coeff:      0.137D-03-0.181D-02 0.140D-02 0.951D-02 0.164D-01-0.187D-02
 Coeff:     -0.768D-01 0.947D-02 0.471D-01 0.104D+00 0.282D-01-0.609D+00
 Coeff:     -0.110D+01 0.112D+01 0.145D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.65D-07 MaxDP=3.58D-05 DE=-7.07D-09 OVMax= 9.53D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.65D-07    CP:  1.01D+00  1.10D+00  1.07D+00  1.12D+00  1.59D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
                    CP:  1.60D+00  2.24D+00  3.00D+00  3.00D+00  2.64D+00
 E= -2900.77657398814     Delta-E=       -0.000000005801 Rises=F Damp=F
 DIIS: error= 7.49D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.77657398814     IErMin=16 ErrMin= 7.49D-07
 ErrMax= 7.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-10 BMatP= 9.32D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.245D-04 0.447D-03-0.951D-03-0.453D-02-0.154D-02 0.170D-01
 Coeff-Com:  0.251D-01-0.290D-01-0.285D-01-0.103D-01 0.191D+00 0.108D+00
 Coeff-Com: -0.509D+00-0.344D+00 0.494D+00 0.109D+01
 Coeff:     -0.245D-04 0.447D-03-0.951D-03-0.453D-02-0.154D-02 0.170D-01
 Coeff:      0.251D-01-0.290D-01-0.285D-01-0.103D-01 0.191D+00 0.108D+00
 Coeff:     -0.509D+00-0.344D+00 0.494D+00 0.109D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.77D-07 MaxDP=1.80D-05 DE=-5.80D-09 OVMax= 4.99D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.04D-08    CP:  1.01D+00  1.10D+00  1.07D+00  1.12D+00  1.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.64D+00  2.43D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.51D+00
 E= -2900.77657398912     Delta-E=       -0.000000000980 Rises=F Damp=F
 DIIS: error= 2.72D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.77657398912     IErMin=17 ErrMin= 2.72D-07
 ErrMax= 2.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-11 BMatP= 2.14D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.307D-04 0.455D-03-0.588D-03-0.316D-02-0.329D-02 0.693D-02
 Coeff-Com:  0.205D-01-0.107D-01-0.195D-01-0.197D-01 0.683D-01 0.146D+00
 Coeff-Com: -0.111D-01-0.314D+00-0.629D-01 0.401D+00 0.802D+00
 Coeff:     -0.307D-04 0.455D-03-0.588D-03-0.316D-02-0.329D-02 0.693D-02
 Coeff:      0.205D-01-0.107D-01-0.195D-01-0.197D-01 0.683D-01 0.146D+00
 Coeff:     -0.111D-01-0.314D+00-0.629D-01 0.401D+00 0.802D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.59D-08 MaxDP=3.29D-06 DE=-9.80D-10 OVMax= 1.05D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.58D-08    CP:  1.01D+00  1.10D+00  1.07D+00  1.12D+00  1.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.64D+00  2.46D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.60D+00  1.29D+00
 E= -2900.77657398930     Delta-E=       -0.000000000180 Rises=F Damp=F
 DIIS: error= 2.30D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.77657398930     IErMin=18 ErrMin= 2.30D-07
 ErrMax= 2.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-11 BMatP= 4.93D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.484D-05-0.887D-04 0.173D-03 0.892D-03 0.160D-03-0.309D-02
 Coeff-Com: -0.578D-02 0.739D-02 0.421D-02 0.294D-02-0.402D-01-0.187D-01
 Coeff-Com:  0.111D+00 0.750D-01-0.114D+00-0.250D+00-0.119D-02 0.123D+01
 Coeff:      0.484D-05-0.887D-04 0.173D-03 0.892D-03 0.160D-03-0.309D-02
 Coeff:     -0.578D-02 0.739D-02 0.421D-02 0.294D-02-0.402D-01-0.187D-01
 Coeff:      0.111D+00 0.750D-01-0.114D+00-0.250D+00-0.119D-02 0.123D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.95D-08 MaxDP=2.64D-06 DE=-1.80D-10 OVMax= 4.96D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.14D-08    CP:  1.01D+00  1.10D+00  1.07D+00  1.12D+00  1.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.64D+00  2.46D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.62D+00  1.44D+00  1.68D+00
 E= -2900.77657398923     Delta-E=        0.000000000069 Rises=F Damp=F
 DIIS: error= 1.91D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2900.77657398930     IErMin=19 ErrMin= 1.91D-07
 ErrMax= 1.91D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-12 BMatP= 1.73D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.935D-05-0.143D-03 0.202D-03 0.104D-02 0.988D-03-0.252D-02
 Coeff-Com: -0.685D-02 0.433D-02 0.636D-02 0.621D-02-0.274D-01-0.509D-01
 Coeff-Com:  0.161D-01 0.116D+00 0.101D-01-0.169D+00-0.286D+00 0.114D+00
 Coeff-Com:  0.127D+01
 Coeff:      0.935D-05-0.143D-03 0.202D-03 0.104D-02 0.988D-03-0.252D-02
 Coeff:     -0.685D-02 0.433D-02 0.636D-02 0.621D-02-0.274D-01-0.509D-01
 Coeff:      0.161D-01 0.116D+00 0.101D-01-0.169D+00-0.286D+00 0.114D+00
 Coeff:      0.127D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.50D-08 MaxDP=1.83D-06 DE= 6.91D-11 OVMax= 3.92D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.01D-09    CP:  1.01D+00  1.10D+00  1.07D+00  1.12D+00  1.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.64D+00  2.46D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.63D+00  1.53D+00  2.21D+00  1.75D+00
 E= -2900.77657398936     Delta-E=       -0.000000000129 Rises=F Damp=F
 DIIS: error= 1.56D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.77657398936     IErMin=20 ErrMin= 1.56D-07
 ErrMax= 1.56D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-12 BMatP= 9.97D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.415D-06 0.158D-05-0.187D-04-0.139D-03 0.271D-03 0.741D-03
 Coeff-Com:  0.136D-02-0.348D-02 0.481D-03 0.154D-03 0.138D-01-0.103D-01
 Coeff-Com: -0.626D-01 0.703D-03 0.771D-01 0.914D-01-0.117D+00-0.769D+00
 Coeff-Com:  0.528D+00 0.125D+01
 Coeff:      0.415D-06 0.158D-05-0.187D-04-0.139D-03 0.271D-03 0.741D-03
 Coeff:      0.136D-02-0.348D-02 0.481D-03 0.154D-03 0.138D-01-0.103D-01
 Coeff:     -0.626D-01 0.703D-03 0.771D-01 0.914D-01-0.117D+00-0.769D+00
 Coeff:      0.528D+00 0.125D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.49D-08 MaxDP=1.68D-06 DE=-1.29D-10 OVMax= 4.19D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.77657398930     Delta-E=        0.000000000065 Rises=F Damp=F
 DIIS: error= 1.18D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.77657398936     IErMin=20 ErrMin= 1.18D-07
 ErrMax= 1.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-12 BMatP= 6.79D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.175D-04-0.569D-04-0.192D-03-0.157D-03 0.732D-03 0.153D-02
 Coeff-Com: -0.171D-02-0.928D-03-0.187D-02 0.851D-02 0.250D-01 0.109D-01
 Coeff-Com: -0.595D-01-0.307D-01 0.742D-01 0.232D+00 0.153D+00-0.118D+01
 Coeff-Com: -0.305D+00 0.207D+01
 Coeff:      0.175D-04-0.569D-04-0.192D-03-0.157D-03 0.732D-03 0.153D-02
 Coeff:     -0.171D-02-0.928D-03-0.187D-02 0.851D-02 0.250D-01 0.109D-01
 Coeff:     -0.595D-01-0.307D-01 0.742D-01 0.232D+00 0.153D+00-0.118D+01
 Coeff:     -0.305D+00 0.207D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.94D-08 MaxDP=1.80D-06 DE= 6.46D-11 OVMax= 5.43D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.94D-08    CP:  1.00D+00
 E= -2900.77657398941     Delta-E=       -0.000000000111 Rises=F Damp=F
 DIIS: error= 5.75D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.77657398941     IErMin=20 ErrMin= 5.75D-08
 ErrMax= 5.75D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-12 BMatP= 3.49D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.280D-05 0.376D-04-0.148D-03-0.216D-03-0.647D-03 0.164D-02
 Coeff-Com: -0.476D-03 0.237D-03-0.610D-02 0.415D-02 0.283D-01 0.766D-04
 Coeff-Com: -0.333D-01-0.437D-01 0.470D-01 0.318D+00-0.223D+00-0.515D+00
 Coeff-Com:  0.660D-03 0.142D+01
 Coeff:      0.280D-05 0.376D-04-0.148D-03-0.216D-03-0.647D-03 0.164D-02
 Coeff:     -0.476D-03 0.237D-03-0.610D-02 0.415D-02 0.283D-01 0.766D-04
 Coeff:     -0.333D-01-0.437D-01 0.470D-01 0.318D+00-0.223D+00-0.515D+00
 Coeff:      0.660D-03 0.142D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.06D-08 MaxDP=1.01D-06 DE=-1.11D-10 OVMax= 2.99D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.99D-09    CP:  1.00D+00  1.48D+00
 E= -2900.77657398938     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 2.31D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.77657398941     IErMin=20 ErrMin= 2.31D-08
 ErrMax= 2.31D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-13 BMatP= 1.01D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.822D-05 0.531D-05-0.943D-05-0.121D-03 0.257D-03-0.932D-04
 Coeff-Com:  0.204D-03-0.145D-02-0.458D-02-0.228D-02 0.122D-01 0.591D-02
 Coeff-Com: -0.178D-01-0.505D-01-0.173D-01 0.287D+00 0.330D-01-0.562D+00
 Coeff-Com:  0.105D+00 0.121D+01
 Coeff:     -0.822D-05 0.531D-05-0.943D-05-0.121D-03 0.257D-03-0.932D-04
 Coeff:      0.204D-03-0.145D-02-0.458D-02-0.228D-02 0.122D-01 0.591D-02
 Coeff:     -0.178D-01-0.505D-01-0.173D-01 0.287D+00 0.330D-01-0.562D+00
 Coeff:      0.105D+00 0.121D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.09D-09 MaxDP=8.17D-07 DE= 2.55D-11 OVMax= 1.14D-06

 Error on total polarization charges =  0.01341
 SCF Done:  E(UBHandHLYP) =  -2900.77657399     A.U. after   23 cycles
            NFock= 23  Conv=0.51D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.896614890718D+03 PE=-1.084878243318D+04 EE= 3.064953603785D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Wed May 19 21:02:49 2021, MaxMem=  4294967296 cpu:      9184.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.74057855D+02


 **** Warning!!: The largest beta MO coefficient is  0.74176387D+02

 Leave Link  801 at Wed May 19 21:02:49 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Wed May 19 21:02:54 2021, MaxMem=  4294967296 cpu:        62.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed May 19 21:02:54 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     242
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed May 19 21:16:37 2021, MaxMem=  4294967296 cpu:      9517.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 850000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.30D+02 2.00D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 1.05D+01 4.88D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 2.42D-01 8.30D-02.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 2.61D-03 3.94D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 2.64D-05 4.93D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 2.40D-07 4.13D-05.
    101 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 1.96D-09 2.79D-06.
     32 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 1.72D-11 2.66D-07.
      3 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 1.53D-13 2.27D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 2.91D-15 2.19D-09.
      3 vectors produced by pass 10 Test12= 7.11D-14 1.00D-09 XBig12= 6.60D-16 1.75D-09.
      3 vectors produced by pass 11 Test12= 7.11D-14 1.00D-09 XBig12= 3.28D-15 4.51D-09.
      3 vectors produced by pass 12 Test12= 7.11D-14 1.00D-09 XBig12= 1.35D-15 2.79D-09.
      3 vectors produced by pass 13 Test12= 7.11D-14 1.00D-09 XBig12= 3.39D-15 3.44D-09.
      3 vectors produced by pass 14 Test12= 7.11D-14 1.00D-09 XBig12= 1.11D-15 2.00D-09.
      2 vectors produced by pass 15 Test12= 7.11D-14 1.00D-09 XBig12= 6.11D-16 1.43D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.06D-14
 Solved reduced A of dimension   768 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.06 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed May 19 22:25:48 2021, MaxMem=  4294967296 cpu:     50505.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     242
 Leave Link  701 at Wed May 19 22:26:22 2021, MaxMem=  4294967296 cpu:       400.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed May 19 22:26:22 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed May 19 22:35:39 2021, MaxMem=  4294967296 cpu:      6807.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.13901645D+00 3.11703268D-01-3.39025860D+00
 Polarizability= 1.97435772D+02 4.94137989D+00 1.63290856D+02
                 4.47417358D+00-6.52338182D+00 1.67450834D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000079699    0.000072339    0.000247949
      2        6          -0.000009432    0.000057239    0.000014640
      3        6           0.000011434   -0.000014919    0.000019778
      4        1           0.000003444    0.000002826    0.000005840
      5        1          -0.000011335   -0.000009446    0.000000619
      6        1          -0.000006680   -0.000007790    0.000009505
      7        7          -0.000050989   -0.000107500   -0.000023075
      8        1          -0.000004849    0.000024480    0.000026042
      9        1          -0.000021789   -0.000010601    0.000007699
     10        1           0.000008465    0.000006669    0.000025155
     11        8          -0.000019513    0.000002170   -0.000012772
     12        1           0.000014621    0.000011403   -0.000035020
     13        8           0.000175205   -0.000090625   -0.000257052
     14        1           0.000011108    0.000000766    0.000005828
     15        6           0.000004824    0.000008217    0.000000298
     16        8           0.000014672   -0.000011266   -0.000020690
     17        1           0.000021002   -0.000011889   -0.000029336
     18        1          -0.000000173    0.000005402   -0.000004801
     19        1          -0.000003080    0.000003314   -0.000014610
     20        6          -0.000075986   -0.000002819   -0.000009566
     21        1          -0.000356721    0.000145523   -0.000352208
     22        7           0.000165139   -0.000011420    0.000169515
     23        6          -0.000000632   -0.000000220    0.000039481
     24        1           0.000004312   -0.000003775    0.000009363
     25        8           0.000032702   -0.000023798    0.000006792
     26        1          -0.000018306   -0.000006125    0.000002569
     27        8          -0.000049719   -0.000006832    0.000005472
     28        8           0.000450723   -0.000461555    0.000201047
     29        1           0.000102576    0.000046563   -0.000136632
     30        1          -0.000330739    0.000359312    0.000031305
     31       29          -0.000006814    0.000034181    0.000039511
     32       17          -0.000002894    0.000007420    0.000004201
     33        1           0.000043677   -0.000023297    0.000019831
     34        1          -0.000014555    0.000016055    0.000003323
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000461555 RMS     0.000112000
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed May 19 22:35:39 2021, MaxMem=  4294967296 cpu:         6.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000288923 RMS     0.000052797
 Search for a local minimum.
 Step number   3 out of a maximum of  184
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .52797D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.09D-04 DEPred=-3.10D-04 R= 9.95D-01
 TightC=F SS=  1.41D+00  RLast= 3.69D-01 DXNew= 8.4853D-01 1.1071D+00
 Trust test= 9.95D-01 RLast= 3.69D-01 DXMaxT set to 8.49D-01
 ITU=  1  1  0
     Eigenvalues ---   -0.00067   0.00012   0.00071   0.00118   0.00162
     Eigenvalues ---    0.00176   0.00215   0.00258   0.00290   0.00325
     Eigenvalues ---    0.00448   0.00493   0.00596   0.00808   0.01045
     Eigenvalues ---    0.01115   0.01304   0.01388   0.01508   0.01621
     Eigenvalues ---    0.01824   0.01983   0.02604   0.03025   0.03257
     Eigenvalues ---    0.03391   0.03601   0.03761   0.04236   0.04296
     Eigenvalues ---    0.04504   0.04694   0.04765   0.04805   0.04859
     Eigenvalues ---    0.04897   0.05208   0.05271   0.05742   0.05981
     Eigenvalues ---    0.06198   0.06450   0.06760   0.07181   0.07900
     Eigenvalues ---    0.08463   0.08920   0.09542   0.10300   0.11293
     Eigenvalues ---    0.12033   0.12958   0.13218   0.13802   0.14811
     Eigenvalues ---    0.15138   0.15593   0.16920   0.17058   0.17408
     Eigenvalues ---    0.17969   0.18828   0.20451   0.23280   0.24771
     Eigenvalues ---    0.24902   0.27835   0.30047   0.30641   0.32171
     Eigenvalues ---    0.34371   0.34905   0.35458   0.35759   0.35805
     Eigenvalues ---    0.36032   0.36267   0.36517   0.36623   0.37228
     Eigenvalues ---    0.39164   0.44315   0.47027   0.47490   0.47969
     Eigenvalues ---    0.48475   0.51385   0.54927   0.55847   0.56066
     Eigenvalues ---    0.57148   0.57507   0.58282   0.87281   0.89263
     Eigenvalues ---    1.03371
 Eigenvalue     1 is  -6.70D-04 should be greater than     0.000000 Eigenvector:
                          D56       D80       D57       D79       D54
   1                   -0.71278   0.35743   0.35144  -0.25083  -0.20639
                          D53       D55       D35       A50       D9
   1                   -0.20571  -0.20485   0.19373  -0.09795  -0.02412
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-7.11882892D-04 EMin=-6.69971886D-04
 I=     1 Eig=   -6.70D-04 Dot1=  1.02D-04
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  1.02D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -2.96D-06.
 Quintic linear search produced a step of  0.21046.
 Iteration  1 RMS(Cart)=  0.01837872 RMS(Int)=  0.01833827
 Iteration  2 RMS(Cart)=  0.01622486 RMS(Int)=  0.00640867
 Iteration  3 RMS(Cart)=  0.00239070 RMS(Int)=  0.00619210
 Iteration  4 RMS(Cart)=  0.00003596 RMS(Int)=  0.00619203
 Iteration  5 RMS(Cart)=  0.00000180 RMS(Int)=  0.00619203
 Iteration  6 RMS(Cart)=  0.00000006 RMS(Int)=  0.00619203
 ITry= 1 IFail=0 DXMaxC= 1.72D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86493   0.00003   0.00000  -0.00008   0.00027   2.86520
    R2        2.48035  -0.00001  -0.00021  -0.00013  -0.00034   2.48001
    R3        2.27285   0.00029  -0.00025   0.00012   0.00203   2.27488
    R4        2.88597  -0.00002  -0.00002   0.00001  -0.00001   2.88596
    R5        2.78079  -0.00013   0.00055   0.00000  -0.00183   2.77897
    R6        2.05185   0.00002   0.00010   0.00003   0.00012   2.05197
    R7        2.04720   0.00000  -0.00008  -0.00005  -0.00013   2.04707
    R8        2.04870   0.00000  -0.00005   0.00001  -0.00005   2.04866
    R9        2.04716   0.00001   0.00009   0.00000   0.00010   2.04726
   R10        1.90746   0.00000  -0.00006   0.00002  -0.00003   1.90743
   R11        1.90552   0.00001   0.00012   0.00000   0.00012   1.90564
   R12        3.86992   0.00000   0.00110  -0.00030  -0.00102   3.86889
   R13        1.80830  -0.00003   0.00010   0.00000   0.00010   1.80840
   R14        3.74713   0.00000  -0.00568  -0.00607  -0.01074   3.73639
   R15        2.04739  -0.00001  -0.00031   0.00005  -0.00027   2.04713
   R16        2.04928   0.00000  -0.00002  -0.00011  -0.00013   2.04916
   R17        2.05102  -0.00001   0.00001   0.00004   0.00005   2.05107
   R18        2.87693   0.00001  -0.00001  -0.00004  -0.00004   2.87688
   R19        2.28737  -0.00002  -0.00040   0.00006  -0.00034   2.28703
   R20        1.90358   0.00001   0.00008   0.00004   0.00012   1.90370
   R21        2.86504   0.00001  -0.00064   0.00011  -0.00053   2.86452
   R22        2.46458   0.00004   0.00027   0.00001   0.00028   2.46486
   R23        1.92235   0.00012   0.00001   0.00053   0.00160   1.92394
   R24        3.64228  -0.00001  -0.00010   0.00223   0.00362   3.64590
   R25        2.77235   0.00000   0.00117   0.00015   0.00132   2.77367
   R26        3.82810   0.00005   0.00166  -0.00105  -0.00134   3.82676
   R27        2.05507  -0.00001  -0.00021  -0.00001  -0.00022   2.05485
   R28        1.80793   0.00000  -0.00016   0.00001  -0.00015   1.80778
   R29        4.44041  -0.00001  -0.00053   0.00003  -0.00050   4.43992
   R30        1.80266   0.00001  -0.00054   0.00000  -0.00054   1.80212
   R31        1.80312   0.00002   0.00070   0.00000   0.00069   1.80381
   R32        1.79811   0.00006  -0.00007   0.00013   0.00006   1.79817
   R33        1.80910   0.00027  -0.00021   0.00019   0.00218   1.81128
   R34        4.38598   0.00000  -0.00046   0.00137   0.00092   4.38690
    A1        2.05324  -0.00007   0.00014   0.00021  -0.00014   2.05311
    A2        2.14092   0.00014   0.00019  -0.00014   0.00098   2.14190
    A3        2.08864  -0.00007  -0.00035  -0.00005  -0.00085   2.08779
    A4        1.91855   0.00001  -0.00068   0.00070   0.00067   1.91922
    A5        1.90363  -0.00005   0.00033  -0.00036  -0.00209   1.90154
    A6        1.88331   0.00003   0.00012  -0.00034   0.00043   1.88374
    A7        1.93913   0.00004   0.00091   0.00010   0.00181   1.94094
    A8        1.90455  -0.00002  -0.00051  -0.00013  -0.00116   1.90339
    A9        1.91382  -0.00001  -0.00020   0.00003   0.00030   1.91413
   A10        1.92953   0.00000  -0.00024   0.00009  -0.00015   1.92937
   A11        1.90447   0.00001   0.00046  -0.00011   0.00036   1.90482
   A12        1.93924  -0.00001  -0.00005   0.00009   0.00003   1.93927
   A13        1.90390   0.00000   0.00001  -0.00002   0.00000   1.90389
   A14        1.90374   0.00001   0.00005   0.00003   0.00008   1.90382
   A15        1.88206  -0.00001  -0.00022  -0.00008  -0.00031   1.88176
   A16        1.91406   0.00000  -0.00037   0.00014   0.00056   1.91462
   A17        1.90993   0.00001   0.00051   0.00001   0.00245   1.91238
   A18        2.04672  -0.00002   0.00051  -0.00026  -0.00482   2.04189
   A19        1.85378  -0.00001  -0.00014   0.00001  -0.00075   1.85303
   A20        1.83140   0.00002   0.00045   0.00043   0.00227   1.83367
   A21        1.89761   0.00000  -0.00103  -0.00028   0.00055   1.89816
   A22        1.97631  -0.00002   0.00026   0.00013   0.00038   1.97669
   A23        2.51597   0.00010   0.00198   0.00089  -0.00170   2.51426
   A24        1.89633   0.00000  -0.00011  -0.00002  -0.00012   1.89620
   A25        1.86449  -0.00001  -0.00004  -0.00018  -0.00021   1.86427
   A26        1.89993   0.00001   0.00045   0.00000   0.00045   1.90038
   A27        1.90307   0.00000   0.00002   0.00068   0.00071   1.90378
   A28        1.93976   0.00000  -0.00023  -0.00050  -0.00072   1.93904
   A29        1.95785   0.00001  -0.00009   0.00002  -0.00008   1.95777
   A30        2.11789  -0.00002  -0.00005  -0.00007  -0.00012   2.11776
   A31        2.07793   0.00001   0.00023   0.00003   0.00026   2.07818
   A32        2.08666   0.00000  -0.00019   0.00005  -0.00014   2.08652
   A33        2.80713  -0.00004  -0.00128  -0.01298  -0.00794   2.79919
   A34        1.86951  -0.00001   0.00024   0.00079   0.00039   1.86990
   A35        1.92475   0.00007  -0.00030   0.00045   0.00053   1.92528
   A36        1.91679   0.00000   0.00259  -0.00018   0.00393   1.92072
   A37        1.91826  -0.00007  -0.00062  -0.00107  -0.00209   1.91617
   A38        1.86589   0.00014   0.00056   0.00063   0.00362   1.86950
   A39        1.96536  -0.00012  -0.00231  -0.00056  -0.00602   1.95934
   A40        1.99650   0.00000  -0.00069  -0.00004  -0.00072   1.99578
   A41        1.97282   0.00003   0.00127  -0.00010   0.00117   1.97400
   A42        1.91220  -0.00001   0.00021   0.00043   0.00064   1.91284
   A43        1.87032  -0.00004  -0.00053  -0.00048  -0.00101   1.86931
   A44        1.82169   0.00002   0.00042   0.00011   0.00053   1.82222
   A45        1.88117   0.00000  -0.00079   0.00009  -0.00071   1.88046
   A46        1.97125   0.00002   0.00028  -0.00016   0.00012   1.97137
   A47        2.22185   0.00001   0.00217  -0.00020   0.00195   2.22380
   A48        1.97056   0.00000   0.00069  -0.00026   0.00042   1.97098
   A49        1.85749   0.00001   0.00009   0.00006   0.00013   1.85762
   A50        2.57392  -0.00006  -0.00848  -0.05877  -0.10254   2.47138
   A51        1.82635  -0.00018   0.00036  -0.00772  -0.04139   1.78495
   A52        1.87278   0.00023   0.00634  -0.00142  -0.04964   1.82314
   A53        2.46182   0.00007   0.00429   0.01112   0.02862   2.49044
   A54        1.61461  -0.00003  -0.00015  -0.00048  -0.00016   1.61444
   A55        1.70138  -0.00001   0.00112  -0.00068   0.00182   1.70321
   A56        1.58134  -0.00002   0.00079   0.00137   0.00298   1.58432
   A57        1.65550   0.00001   0.00167  -0.00039   0.00260   1.65810
   A58        1.60425   0.00000  -0.00009  -0.00130  -0.00145   1.60280
   A59        3.19595  -0.00005   0.00064   0.00090   0.00281   3.19876
   A60        2.92421   0.00000  -0.00281   0.00112  -0.00443   2.91978
    D1       -1.28705   0.00003   0.00098   0.00333   0.00467  -1.28237
    D2        2.86612   0.00000   0.00007   0.00299   0.00335   2.86946
    D3        0.78818   0.00002   0.00005   0.00336   0.00391   0.79209
    D4        1.82502   0.00002   0.00021   0.00429   0.00423   1.82925
    D5       -0.30501  -0.00001  -0.00070   0.00396   0.00290  -0.30210
    D6       -2.38294   0.00001  -0.00072   0.00432   0.00347  -2.37947
    D7       -0.08206   0.00002  -0.00122   0.00071  -0.00081  -0.08286
    D8        3.08815   0.00002  -0.00048  -0.00022  -0.00041   3.08774
    D9       -2.89946  -0.00004  -0.00852  -0.01447  -0.02092  -2.92038
   D10        0.21203  -0.00005  -0.00930  -0.01348  -0.02136   0.19067
   D11       -1.10861   0.00002  -0.00076  -0.00005   0.00002  -1.10859
   D12        3.08069   0.00001  -0.00092  -0.00002  -0.00010   3.08058
   D13        1.00777   0.00002  -0.00090   0.00010   0.00003   1.00780
   D14        1.00018  -0.00001  -0.00020   0.00003  -0.00097   0.99920
   D15       -1.09371  -0.00001  -0.00036   0.00006  -0.00110  -1.09481
   D16        3.11655  -0.00001  -0.00034   0.00018  -0.00096   3.11560
   D17        3.11244  -0.00001  -0.00020   0.00004  -0.00020   3.11223
   D18        1.01855  -0.00001  -0.00036   0.00007  -0.00033   1.01822
   D19       -1.05437   0.00000  -0.00034   0.00019  -0.00019  -1.05456
   D20       -1.65029   0.00000  -0.00055   0.00161   0.00156  -1.64873
   D21        2.60594   0.00000  -0.00046   0.00152   0.00074   2.60668
   D22        0.43495   0.00001   0.00011   0.00210   0.00164   0.43659
   D23        2.51534  -0.00001  -0.00050   0.00092   0.00095   2.51629
   D24        0.48839   0.00000  -0.00041   0.00082   0.00013   0.48852
   D25       -1.68260   0.00000   0.00016   0.00141   0.00103  -1.68157
   D26        0.40854   0.00000  -0.00032   0.00100   0.00103   0.40957
   D27       -1.61841   0.00001  -0.00023   0.00091   0.00021  -1.61820
   D28        2.49379   0.00001   0.00034   0.00149   0.00111   2.49489
   D29        3.01447  -0.00001  -0.00263  -0.00380  -0.00542   3.00905
   D30        1.40413  -0.00001  -0.00257  -0.00239  -0.00402   1.40011
   D31       -1.14013  -0.00001  -0.00243  -0.00346  -0.00600  -1.14613
   D32       -2.75046  -0.00001  -0.00238  -0.00205  -0.00461  -2.75507
   D33        0.83730  -0.00001  -0.00283  -0.00337  -0.00552   0.83178
   D34       -0.77303  -0.00001  -0.00277  -0.00196  -0.00412  -0.77716
   D35        3.00039   0.00010   0.03971   0.11624   0.15651  -3.12629
   D36        3.13779  -0.00002   0.00031   0.00090   0.00121   3.13901
   D37        0.99080   0.00002   0.00053   0.00166   0.00220   0.99300
   D38       -1.10738   0.00001   0.00056   0.00132   0.00187  -1.10550
   D39        1.04984  -0.00002   0.00029   0.00123   0.00152   1.05136
   D40       -1.09715   0.00001   0.00052   0.00199   0.00251  -1.09464
   D41        3.08786   0.00000   0.00054   0.00164   0.00218   3.09004
   D42       -1.08579  -0.00002   0.00049   0.00070   0.00119  -1.08460
   D43        3.05040   0.00001   0.00072   0.00146   0.00218   3.05257
   D44        0.95222   0.00000   0.00074   0.00111   0.00185   0.95407
   D45       -2.47455   0.00001  -0.00137  -0.00159  -0.00296  -2.47751
   D46       -0.27310   0.00001  -0.00061  -0.00212  -0.00273  -0.27583
   D47        1.71919   0.00000  -0.00153  -0.00218  -0.00371   1.71548
   D48        0.70793   0.00000  -0.00111  -0.00175  -0.00286   0.70507
   D49        2.90938   0.00001  -0.00035  -0.00228  -0.00263   2.90675
   D50       -1.38152  -0.00001  -0.00127  -0.00234  -0.00361  -1.38512
   D51        3.12395   0.00000   0.00067  -0.00088  -0.00021   3.12373
   D52       -0.05760   0.00001   0.00041  -0.00073  -0.00032  -0.05791
   D53       -2.57111  -0.00008  -0.01271  -0.12342  -0.13369  -2.70480
   D54        1.62086  -0.00011  -0.01214  -0.12384  -0.13338   1.48749
   D55       -0.51727  -0.00001  -0.00930  -0.12291  -0.12707  -0.64435
   D56       -3.00343  -0.00007   0.01038  -0.42767  -0.39140   2.88835
   D57        0.33120   0.00011   0.03389   0.21086   0.23071   0.56191
   D58       -1.46674   0.00000   0.00362   0.00327   0.00716  -1.45959
   D59        2.60096   0.00001   0.00402   0.00375   0.00803   2.60899
   D60        0.64908   0.00001   0.00415   0.00380   0.00822   0.65730
   D61        0.59052  -0.00001   0.00336   0.00386   0.00668   0.59719
   D62       -1.62497  -0.00001   0.00375   0.00434   0.00755  -1.61742
   D63        2.70634  -0.00001   0.00389   0.00439   0.00774   2.71408
   D64        2.66866   0.00003   0.00213   0.00356   0.00596   2.67461
   D65        0.45317   0.00004   0.00252   0.00404   0.00683   0.46000
   D66       -1.49871   0.00004   0.00266   0.00410   0.00702  -1.49169
   D67       -1.08728   0.00000  -0.00238  -0.00489  -0.00611  -1.09339
   D68        0.51799   0.00001  -0.00238  -0.00608  -0.00727   0.51072
   D69       -3.10982  -0.00006  -0.00427  -0.00607  -0.01060  -3.12043
   D70       -1.50455  -0.00006  -0.00428  -0.00727  -0.01176  -1.51632
   D71        1.06495   0.00001  -0.00248  -0.00482  -0.00680   1.05815
   D72        2.67022   0.00001  -0.00248  -0.00602  -0.00796   2.66226
   D73        0.74683   0.00002   0.00468   0.00065   0.00396   0.75079
   D74       -2.17739   0.00003   0.00749  -0.00047   0.00839  -2.16900
   D75        2.44989   0.00002   0.00580  -0.00011   0.00571   2.45560
   D76       -1.61040   0.00001   0.00062   0.00120   0.00043  -1.60997
   D77        1.74857   0.00001   0.00343   0.00008   0.00486   1.75343
   D78        0.09266   0.00000   0.00173   0.00043   0.00218   0.09484
   D79        0.03604  -0.00015  -0.03840  -0.15050  -0.18532  -0.14928
   D80       -2.99731  -0.00003  -0.02456   0.21446   0.19219  -2.80512
         Item               Value     Threshold  Converged?
 Maximum Force            0.000289     0.000450     YES
 RMS     Force            0.000053     0.000300     YES
 Maximum Displacement     0.172383     0.001800     NO 
 RMS     Displacement     0.027684     0.001200     NO 
 Predicted change in Energy=-2.350649D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed May 19 22:35:53 2021, MaxMem=  4294967296 cpu:       141.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.142195   -1.522068    0.257578
      2          6           0       -2.714957   -0.346170    1.024435
      3          6           0       -3.867799    0.276335    0.239748
      4          1           0       -3.512932    0.681337   -0.700201
      5          1           0       -4.306821    1.075108    0.826690
      6          1           0       -4.643296   -0.453485    0.040655
      7          7           0       -1.645119    0.633626    1.265291
      8          1           0       -3.091276   -0.717075    1.973063
      9          1           0       -1.235306    0.473508    2.173718
     10          1           0       -2.037574    1.562104    1.293938
     11          8           0       -2.849526   -2.626857    0.219843
     12          1           0       -3.640889   -2.587361    0.756464
     13          8           0       -1.094112   -1.466150   -0.331968
     14          1           0        4.211253   -0.325045   -1.709500
     15          6           0        3.896600   -0.765076   -0.770942
     16          8           0        1.085949   -0.332390    1.431900
     17          1           0        1.821574    1.025374   -1.708703
     18          1           0        3.540956   -1.771507   -0.961901
     19          1           0        4.775984   -0.813937   -0.136635
     20          6           0        2.262264   -0.409777    1.158063
     21          1           0        1.502773   -0.569542   -1.606623
     22          7           0        1.647391    0.276034   -1.058325
     23          6           0        2.798721    0.098454   -0.165447
     24          1           0        3.991012   -0.934995    1.728317
     25          8           0        3.087644   -0.899960    2.041120
     26          1           0        3.195228    1.084596    0.064117
     27          8           0        0.850504    2.574983    0.898557
     28          8           0        0.895500   -2.332471   -2.102206
     29          1           0        0.801039   -2.903781   -2.857276
     30          1           0        0.052484   -2.392123   -1.650023
     31         29           0       -0.067112    0.625887   -0.039084
     32         17           0       -1.075252    1.832545   -1.746930
     33          1           0        0.931574    2.790006    1.824098
     34          1           0        0.558319    3.371358    0.460891
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516200   0.000000
     3  C    2.492445   1.527183   0.000000
     4  H    2.766090   2.160301   1.083264   0.000000
     5  H    3.428530   2.143167   1.084103   1.765421   0.000000
     6  H    2.728449   2.167448   1.083361   1.764769   1.751474
     7  N    2.430964   1.470566   2.473802   2.711854   2.733484
     8  H    2.119353   1.085855   2.143416   3.046258   2.450232
     9  H    2.911420   2.045017   3.272482   3.672898   3.407435
    10  H    3.255319   2.042789   2.472699   2.632303   2.367481
    11  O    1.312364   2.422191   3.076655   3.497247   4.024490
    12  H    1.905209   2.439692   2.918774   3.580870   3.723181
    13  O    1.203814   2.391929   3.325124   3.255454   4.256992
    14  H    6.757852   7.446290   8.332605   7.854586   8.997237
    15  C    6.172352   6.863785   7.898855   7.549719   8.557734
    16  O    3.635282   3.822709   5.131412   5.169448   5.606184
    17  H    5.105603   5.470949   6.060237   5.439888   6.632338
    18  H    5.817865   6.716664   7.779927   7.472768   8.537557
    19  H    6.965491   7.594807   8.720398   8.441539   9.327049
    20  C    4.631126   4.979421   6.236323   6.164135   6.742965
    21  H    4.203373   4.976104   5.741745   5.248199   6.509783
    22  N    4.396104   4.873921   5.665890   5.188589   6.296383
    23  C    5.217058   5.658105   6.681191   6.361027   7.240643
    24  H    6.334347   6.768470   8.089751   8.051049   8.585306
    25  O    5.560508   5.916968   7.280576   7.320036   7.749441
    26  H    5.943081   6.156265   7.111293   6.763594   7.540713
    27  O    5.113994   4.611019   5.289630   5.018116   5.371480
    28  O    3.931021   5.172686   5.914359   5.521135   6.874167
    29  H    4.502673   5.828489   6.442262   6.009691   7.449389
    30  H    3.035219   4.358598   5.104951   4.802136   6.095846
    31  Cu   3.001282   3.014474   3.826899   3.509106   4.350460
    32  Cl   4.050907   3.887917   3.763907   2.891921   4.200033
    33  H    5.522320   4.875679   5.644703   5.529213   5.601471
    34  H    5.592829   4.985172   5.405422   5.015918   5.392232
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.416227   0.000000
     8  H    2.492478   2.101595   0.000000
     9  H    4.125976   1.009369   2.214131   0.000000
    10  H    3.524642   1.008420   2.601182   1.613285   0.000000
    11  O    2.823698   3.629643   2.603746   4.004448   4.400038
    12  H    2.463865   3.823187   2.297860   4.142990   4.480798
    13  O    3.709588   2.695163   3.140533   3.171857   3.564269
    14  H    9.026770   6.638187   8.187911   6.736622   7.185389
    15  C    8.584031   6.067393   7.507481   6.044962   6.700292
    16  O    5.896988   2.901668   4.229662   2.566708   3.655754
    17  H    6.858704   4.584328   6.381819   4.972148   4.919040
    18  H    8.350107   6.135180   7.328871   6.138801   6.879082
    19  H    9.427842   6.729889   8.145796   6.567409   7.356405
    20  C    6.995518   4.045718   5.423933   3.747632   4.732376
    21  H    6.364052   4.427723   5.825908   4.782887   5.048883
    22  N    6.427495   4.045700   5.712315   4.335324   4.556982
    23  C    7.465302   4.699057   6.319048   4.678219   5.259451
    24  H    8.810864   5.868641   7.089865   5.431083   6.539728
    25  O    7.998039   5.035161   6.182000   4.537828   5.734797
    26  H    7.988035   5.007510   6.812505   4.945045   5.396545
    27  O    6.331623   3.183001   5.246888   3.223792   3.085976
    28  O    6.229021   5.156793   5.925513   5.540522   5.941753
    29  H    6.636470   5.957558   6.577535   6.392471   6.725654
    30  H    5.354163   4.531674   5.080922   4.948863   5.354545
    31  Cu   4.702432   2.047330   3.872706   2.506868   2.556594
    32  Cl   4.599166   3.291752   4.939966   4.152599   3.200950
    33  H    6.691791   3.406110   5.339019   3.191201   3.256478
    34  H    6.470149   3.605188   5.685199   3.814237   3.272007
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.956963   0.000000
    13  O    2.175595   2.987955   0.000000
    14  H    7.673024   8.535525   5.598805   0.000000
    15  C    7.068104   7.903634   5.058795   1.083293   0.000000
    16  O    4.713981   5.280540   3.024782   4.431250   3.597150
    17  H    6.235162   6.997671   4.074839   2.744849   2.896694
    18  H    6.554876   7.429489   4.687635   1.760811   1.084366
    19  H    7.846156   8.647914   5.909448   1.741218   1.085381
    20  C    5.650318   6.304790   3.821175   3.468235   2.553106
    21  H    5.148886   6.009412   3.028607   2.721438   2.543030
    22  N    5.502976   6.281592   3.328459   2.712695   2.495083
    23  C    6.283189   7.037904   4.198793   2.135111   1.522382
    24  H    7.206306   7.868972   5.512294   3.498447   2.506808
    25  O    6.445867   7.054843   4.841405   3.957294   2.929215
    26  H    7.094941   7.790707   5.006159   2.482964   2.147215
    27  O    6.419503   6.844165   4.650428   5.148471   4.818913
    28  O    4.416310   5.368035   2.800502   3.895920   3.638075
    29  H    4.782465   5.734977   3.469230   4.426830   4.302248
    30  H    3.460225   4.412517   1.977214   4.644535   4.265828
    31  Cu   4.288265   4.871319   2.348857   4.690306   4.263965
    32  Cl   5.186763   5.690786   3.589409   5.709967   5.693811
    33  H    6.797996   7.138861   5.183328   5.739874   5.306997
    34  H    6.902905   7.295687   5.173069   5.631867   5.456337
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.499722   0.000000
    18  H    3.718656   3.366976   0.000000
    19  H    4.038385   3.818770   1.767285   0.000000
    20  C    1.210245   3.236079   2.825528   2.856287   0.000000
    21  H    3.076135   1.629666   2.452463   3.596457   2.871557
    22  N    2.624236   1.007393   2.790575   3.438844   2.400162
    23  C    2.381330   2.048325   2.163794   2.177811   1.515837
    24  H    2.981675   4.512495   2.852994   2.027038   1.894627
    25  O    2.167964   4.401251   3.159624   2.756903   1.304347
    26  H    2.885782   2.243507   3.054433   2.478612   2.073714
    27  O    2.965250   3.184662   5.439836   5.288270   3.311979
    28  O    4.065280   3.505364   2.934862   4.607339   4.024195
    29  H    5.009017   4.218882   3.518755   5.250669   4.947542
    30  H    3.848220   3.848689   3.609448   5.205043   4.086339
    31  Cu   2.100389   2.552322   4.429136   5.053532   2.816337
    32  Cl   4.411654   3.007421   5.908878   6.620716   4.960444
    33  H    3.150715   4.048049   5.947946   5.622488   3.528874
    34  H    3.865101   3.436072   6.113062   5.971804   4.205528
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.018108   0.000000
    23  C    2.050046   1.467762   0.000000
    24  H    4.176926   3.837255   2.464938   0.000000
    25  O    3.990867   3.614395   2.439108   0.956633   0.000000
    26  H    2.896886   2.075921   1.087379   2.735248   2.803315
    27  O    4.073011   3.122432   3.325786   4.782389   4.287829
    28  O    1.929326   2.908492   3.644541   5.119379   4.901503
    29  H    2.739568   3.750167   4.500010   5.922812   5.765253
    30  H    2.329597   3.164316   3.993589   5.389657   5.006324
    31  Cu   2.520073   2.025036   2.916702   4.693445   4.075284
    32  Cl   3.526460   3.210870   4.529439   6.738223   6.256645
    33  H    4.835563   3.891119   3.832620   4.821304   4.279204
    34  H    4.549429   3.615955   4.015421   5.651056   5.209488
                   26         27         28         29         30
    26  H    0.000000
    27  O    2.900910   0.000000
    28  O    4.653821   5.752365   0.000000
    29  H    5.493071   6.642709   0.951550   0.000000
    30  H    4.990259   5.639525   0.958491   1.509830   0.000000
    31  Cu   3.296047   2.349503   3.732958   4.599397   3.423129
    32  Cl   4.698544   3.355347   4.621411   5.214030   4.373670
    33  H    3.336179   0.953641   6.454218   7.372347   6.300537
    34  H    3.512834   0.954535   6.262334   7.102571   6.158697
                   31         32         33         34
    31  Cu   0.000000
    32  Cl   2.321445   0.000000
    33  H    3.025265   4.206699   0.000000
    34  H    2.859851   3.148170   1.528274   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.84D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.144033    1.496179   -0.308545
      2          6           0       -2.713309    0.301103   -1.047856
      3          6           0       -3.866255   -0.304610   -0.250287
      4          1           0       -3.512164   -0.686240    0.699681
      5          1           0       -4.302801   -1.118091   -0.818578
      6          1           0       -4.643458    0.428281   -0.070013
      7          7           0       -1.641224   -0.682125   -1.263408
      8          1           0       -3.088772    0.648396   -2.005716
      9          1           0       -1.230224   -0.543073   -2.174764
     10          1           0       -2.031872   -1.611779   -1.270378
     11          8           0       -2.853515    2.600186   -0.298479
     12          1           0       -3.643921    2.546288   -0.835258
     13          8           0       -1.096815    1.456457    0.283844
     14          1           0        4.208435    0.359010    1.696838
     15          6           0        3.894489    0.775770    0.747485
     16          8           0        1.088280    0.284889   -1.448812
     17          1           0        1.821322   -0.995654    1.724659
     18          1           0        3.536628    1.785807    0.913653
     19          1           0        4.774819    0.811088    0.113590
     20          6           0        2.263996    0.371101   -1.175036
     21          1           0        1.499669    0.595732    1.583801
     22          7           0        1.646787   -0.262483    1.056197
     23          6           0        2.799242   -0.104168    0.161150
     24          1           0        3.992679    0.885816   -1.754981
     25          8           0        3.089893    0.841535   -2.068293
     26          1           0        3.197992   -1.094769   -0.044035
     27          8           0        0.857466   -2.609290   -0.846183
     28          8           0        0.888247    2.368875    2.035939
     29          1           0        0.791465    2.957966    2.776920
     30          1           0        0.045862    2.416024    1.581110
     31         29           0       -0.065375   -0.640021    0.042919
     32         17           0       -1.074029   -1.807271    1.777639
     33          1           0        0.940461   -2.846316   -1.766163
     34          1           0        0.566073   -3.395491   -0.389987
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5056015      0.2979085      0.2678576
 Leave Link  202 at Wed May 19 22:35:53 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1988.6532320300 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2503
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.88D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     174
 GePol: Fraction of low-weight points (<1% of avg)   =       6.95%
 GePol: Cavity surface area                          =    331.519 Ang**2
 GePol: Cavity volume                                =    357.511 Ang**3
 Leave Link  301 at Wed May 19 22:35:53 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  1.10D-05  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   534   534   534   534   534 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Wed May 19 22:35:59 2021, MaxMem=  4294967296 cpu:        62.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed May 19 22:35:59 2021, MaxMem=  4294967296 cpu:         5.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-12741.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994    0.002011   -0.000755    0.002547 Ang=   0.38 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.38995125054    
 Leave Link  401 at Wed May 19 22:36:13 2021, MaxMem=  4294967296 cpu:       168.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 850000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    18795027.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.44D-15 for   2501.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.78D-15 for   1312    864.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.44D-15 for   2474.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.71D-12 for   1986   1968.
 E= -2900.76558680987    
 DIIS: error= 7.49D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.76558680987     IErMin= 1 ErrMin= 7.49D-03
 ErrMax= 7.49D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-02 BMatP= 4.07D-02
 IDIUse=3 WtCom= 9.25D-01 WtEn= 7.49D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.449 Goal=   None    Shift=    0.000
 Gap=     0.447 Goal=   None    Shift=    0.000
 GapD=    0.447 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.32D-03 MaxDP=1.61D-01              OVMax= 4.34D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.29D-03    CP:  1.02D+00
 E= -2900.77621720616     Delta-E=       -0.010630396290 Rises=F Damp=F
 DIIS: error= 1.03D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.77621720616     IErMin= 2 ErrMin= 1.03D-03
 ErrMax= 1.03D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-03 BMatP= 4.07D-02
 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02
 Coeff-Com: -0.938D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.928D-01 0.109D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.34D-04 MaxDP=1.90D-02 DE=-1.06D-02 OVMax= 1.01D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.58D-05    CP:  1.02D+00  1.07D+00
 E= -2900.77650580709     Delta-E=       -0.000288600925 Rises=F Damp=F
 DIIS: error= 7.90D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.77650580709     IErMin= 3 ErrMin= 7.90D-04
 ErrMax= 7.90D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-04 BMatP= 1.17D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.90D-03
 Coeff-Com: -0.579D-01 0.475D+00 0.583D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.575D-01 0.471D+00 0.586D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=3.18D-05 MaxDP=2.13D-03 DE=-2.89D-04 OVMax= 3.29D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.94D-05    CP:  1.02D+00  1.08D+00  9.59D-01
 E= -2900.77659060761     Delta-E=       -0.000084800527 Rises=F Damp=F
 DIIS: error= 1.64D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.77659060761     IErMin= 4 ErrMin= 1.64D-04
 ErrMax= 1.64D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-05 BMatP= 5.39D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03
 Coeff-Com: -0.152D-02-0.252D-01 0.189D+00 0.837D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.152D-02-0.251D-01 0.189D+00 0.838D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.23D-05 MaxDP=1.39D-03 DE=-8.48D-05 OVMax= 1.27D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.83D-06    CP:  1.02D+00  1.08D+00  1.03D+00  1.00D+00
 E= -2900.77659809188     Delta-E=       -0.000007484264 Rises=F Damp=F
 DIIS: error= 8.94D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.77659809188     IErMin= 5 ErrMin= 8.94D-05
 ErrMax= 8.94D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-06 BMatP= 4.05D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.293D-02-0.475D-01 0.691D-01 0.476D+00 0.500D+00
 Coeff:      0.293D-02-0.475D-01 0.691D-01 0.476D+00 0.500D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=3.74D-06 MaxDP=4.42D-04 DE=-7.48D-06 OVMax= 2.68D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.92D-06    CP:  1.02D+00  1.08D+00  1.04D+00  1.01D+00  9.33D-01
 E= -2900.77659917106     Delta-E=       -0.000001079185 Rises=F Damp=F
 DIIS: error= 2.63D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.77659917106     IErMin= 6 ErrMin= 2.63D-05
 ErrMax= 2.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-07 BMatP= 9.80D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.195D-02-0.211D-01-0.131D-01 0.375D-01 0.228D+00 0.767D+00
 Coeff:      0.195D-02-0.211D-01-0.131D-01 0.375D-01 0.228D+00 0.767D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.75D-06 MaxDP=9.27D-05 DE=-1.08D-06 OVMax= 2.60D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.35D-06    CP:  1.02D+00  1.08D+00  1.05D+00  1.03D+00  9.84D-01
                    CP:  1.10D+00
 E= -2900.77659961228     Delta-E=       -0.000000441218 Rises=F Damp=F
 DIIS: error= 2.32D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.77659961228     IErMin= 7 ErrMin= 2.32D-05
 ErrMax= 2.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 9.85D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.118D-03 0.306D-04-0.735D-02-0.287D-01 0.104D-02 0.106D+00
 Coeff-Com:  0.929D+00
 Coeff:      0.118D-03 0.306D-04-0.735D-02-0.287D-01 0.104D-02 0.106D+00
 Coeff:      0.929D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=9.17D-07 MaxDP=8.78D-05 DE=-4.41D-07 OVMax= 2.55D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.71D-07    CP:  1.02D+00  1.08D+00  1.05D+00  1.03D+00  1.02D+00
                    CP:  1.16D+00  1.22D+00
 E= -2900.77659991269     Delta-E=       -0.000000300416 Rises=F Damp=F
 DIIS: error= 2.09D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.77659991269     IErMin= 8 ErrMin= 2.09D-05
 ErrMax= 2.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 2.22D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-02 0.119D-01 0.328D-02-0.368D-01-0.127D+00-0.367D+00
 Coeff-Com:  0.541D+00 0.975D+00
 Coeff:     -0.101D-02 0.119D-01 0.328D-02-0.368D-01-0.127D+00-0.367D+00
 Coeff:      0.541D+00 0.975D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.14D-06 MaxDP=1.22D-04 DE=-3.00D-07 OVMax= 3.67D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.42D-07    CP:  1.02D+00  1.08D+00  1.05D+00  1.03D+00  1.03D+00
                    CP:  1.24D+00  1.71D+00  1.75D+00
 E= -2900.77660029045     Delta-E=       -0.000000377754 Rises=F Damp=F
 DIIS: error= 1.71D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.77660029045     IErMin= 9 ErrMin= 1.71D-05
 ErrMax= 1.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 1.88D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.234D-03-0.461D-02 0.766D-02 0.481D-01 0.517D-01 0.600D-01
 Coeff-Com: -0.150D+01-0.524D+00 0.286D+01
 Coeff:      0.234D-03-0.461D-02 0.766D-02 0.481D-01 0.517D-01 0.600D-01
 Coeff:     -0.150D+01-0.524D+00 0.286D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=3.10D-06 MaxDP=3.51D-04 DE=-3.78D-07 OVMax= 1.04D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.44D-06    CP:  1.02D+00  1.08D+00  1.05D+00  1.03D+00  1.05D+00
                    CP:  1.36D+00  2.83D+00  3.00D+00  3.00D+00
 E= -2900.77660102158     Delta-E=       -0.000000731130 Rises=F Damp=F
 DIIS: error= 9.11D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.77660102158     IErMin=10 ErrMin= 9.11D-06
 ErrMax= 9.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-08 BMatP= 1.17D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.777D-03-0.104D-01 0.193D-02 0.498D-01 0.115D+00 0.262D+00
 Coeff-Com: -0.121D+01-0.953D+00 0.167D+01 0.108D+01
 Coeff:      0.777D-03-0.104D-01 0.193D-02 0.498D-01 0.115D+00 0.262D+00
 Coeff:     -0.121D+01-0.953D+00 0.167D+01 0.108D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.37D-06 MaxDP=2.67D-04 DE=-7.31D-07 OVMax= 7.85D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.58D-06    CP:  1.02D+00  1.08D+00  1.05D+00  1.04D+00  1.08D+00
                    CP:  1.45D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
 E= -2900.77660124584     Delta-E=       -0.000000224261 Rises=F Damp=F
 DIIS: error= 3.51D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.77660124584     IErMin=11 ErrMin= 3.51D-06
 ErrMax= 3.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-09 BMatP= 4.50D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.186D-03-0.232D-02-0.751D-03 0.728D-02 0.247D-01 0.623D-01
 Coeff-Com: -0.107D+00-0.180D+00 0.169D-02 0.316D+00 0.879D+00
 Coeff:      0.186D-03-0.232D-02-0.751D-03 0.728D-02 0.247D-01 0.623D-01
 Coeff:     -0.107D+00-0.180D+00 0.169D-02 0.316D+00 0.879D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=5.00D-07 MaxDP=5.21D-05 DE=-2.24D-07 OVMax= 1.66D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.57D-07    CP:  1.02D+00  1.08D+00  1.05D+00  1.04D+00  1.09D+00
                    CP:  1.47D+00  3.00D+00  3.00D+00  3.00D+00  2.33D+00
                    CP:  1.19D+00
 E= -2900.77660125673     Delta-E=       -0.000000010891 Rises=F Damp=F
 DIIS: error= 2.13D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.77660125673     IErMin=12 ErrMin= 2.13D-06
 ErrMax= 2.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 4.76D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.547D-04 0.785D-03-0.384D-03-0.429D-02-0.101D-01-0.189D-01
 Coeff-Com:  0.137D+00 0.880D-01-0.233D+00-0.693D-01 0.239D+00 0.871D+00
 Coeff:     -0.547D-04 0.785D-03-0.384D-03-0.429D-02-0.101D-01-0.189D-01
 Coeff:      0.137D+00 0.880D-01-0.233D+00-0.693D-01 0.239D+00 0.871D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.23D-07 MaxDP=8.25D-06 DE=-1.09D-08 OVMax= 3.86D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.74D-08    CP:  1.02D+00  1.08D+00  1.05D+00  1.04D+00  1.09D+00
                    CP:  1.49D+00  3.00D+00  3.00D+00  3.00D+00  2.38D+00
                    CP:  1.22D+00  1.26D+00
 E= -2900.77660125842     Delta-E=       -0.000000001685 Rises=F Damp=F
 DIIS: error= 1.78D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.77660125842     IErMin=13 ErrMin= 1.78D-06
 ErrMax= 1.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-10 BMatP= 1.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.376D-04 0.488D-03 0.133D-03-0.164D-02-0.571D-02-0.125D-01
 Coeff-Com:  0.320D-01 0.396D-01-0.196D-01-0.656D-01-0.141D+00 0.772D-01
 Coeff-Com:  0.110D+01
 Coeff:     -0.376D-04 0.488D-03 0.133D-03-0.164D-02-0.571D-02-0.125D-01
 Coeff:      0.320D-01 0.396D-01-0.196D-01-0.656D-01-0.141D+00 0.772D-01
 Coeff:      0.110D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=7.37D-08 MaxDP=6.28D-06 DE=-1.69D-09 OVMax= 2.13D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.33D-08    CP:  1.02D+00  1.08D+00  1.05D+00  1.04D+00  1.09D+00
                    CP:  1.49D+00  3.00D+00  3.00D+00  3.00D+00  2.39D+00
                    CP:  1.22D+00  1.49D+00  1.48D+00
 E= -2900.77660125973     Delta-E=       -0.000000001310 Rises=F Damp=F
 DIIS: error= 1.53D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.77660125973     IErMin=14 ErrMin= 1.53D-06
 ErrMax= 1.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-10 BMatP= 6.98D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.404D-04-0.592D-03 0.296D-03 0.318D-02 0.764D-02 0.146D-01
 Coeff-Com: -0.113D+00-0.689D-01 0.197D+00 0.488D-01-0.224D+00-0.747D+00
 Coeff-Com:  0.172D+00 0.171D+01
 Coeff:      0.404D-04-0.592D-03 0.296D-03 0.318D-02 0.764D-02 0.146D-01
 Coeff:     -0.113D+00-0.689D-01 0.197D+00 0.488D-01-0.224D+00-0.747D+00
 Coeff:      0.172D+00 0.171D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.24D-07 MaxDP=1.17D-05 DE=-1.31D-09 OVMax= 3.68D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.88D-08    CP:  1.02D+00  1.08D+00  1.05D+00  1.04D+00  1.09D+00
                    CP:  1.49D+00  3.00D+00  3.00D+00  3.00D+00  2.40D+00
                    CP:  1.23D+00  1.74D+00  2.42D+00  2.72D+00
 E= -2900.77660126192     Delta-E=       -0.000000002192 Rises=F Damp=F
 DIIS: error= 1.05D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.77660126192     IErMin=15 ErrMin= 1.05D-06
 ErrMax= 1.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-10 BMatP= 5.23D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.555D-04-0.774D-03 0.641D-04 0.336D-02 0.992D-02 0.192D-01
 Coeff-Com: -0.101D+00-0.762D-01 0.146D+00 0.847D-01-0.298D-01-0.557D+00
 Coeff-Com: -0.814D+00 0.113D+01 0.118D+01
 Coeff:      0.555D-04-0.774D-03 0.641D-04 0.336D-02 0.992D-02 0.192D-01
 Coeff:     -0.101D+00-0.762D-01 0.146D+00 0.847D-01-0.298D-01-0.557D+00
 Coeff:     -0.814D+00 0.113D+01 0.118D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.34D-07 MaxDP=1.32D-05 DE=-2.19D-09 OVMax= 4.16D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.97D-08    CP:  1.02D+00  1.08D+00  1.05D+00  1.04D+00  1.09D+00
                    CP:  1.50D+00  3.00D+00  3.00D+00  3.00D+00  2.42D+00
                    CP:  1.23D+00  1.97D+00  3.00D+00  3.00D+00  1.82D+00
 E= -2900.77660126339     Delta-E=       -0.000000001473 Rises=F Damp=F
 DIIS: error= 5.57D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.77660126339     IErMin=16 ErrMin= 5.57D-07
 ErrMax= 5.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 3.34D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.156D-04 0.241D-03-0.203D-03-0.142D-02-0.251D-02-0.629D-02
 Coeff-Com:  0.591D-01 0.317D-01-0.111D+00-0.174D-01 0.165D+00 0.440D+00
 Coeff-Com: -0.357D+00-0.103D+01 0.318D+00 0.151D+01
 Coeff:     -0.156D-04 0.241D-03-0.203D-03-0.142D-02-0.251D-02-0.629D-02
 Coeff:      0.591D-01 0.317D-01-0.111D+00-0.174D-01 0.165D+00 0.440D+00
 Coeff:     -0.357D+00-0.103D+01 0.318D+00 0.151D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.25D-07 MaxDP=1.28D-05 DE=-1.47D-09 OVMax= 4.09D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.69D-08    CP:  1.02D+00  1.08D+00  1.05D+00  1.04D+00  1.09D+00
                    CP:  1.49D+00  3.00D+00  3.00D+00  3.00D+00  2.43D+00
                    CP:  1.24D+00  2.12D+00  3.00D+00  3.00D+00  2.75D+00
                    CP:  2.14D+00
 E= -2900.77660126403     Delta-E=       -0.000000000637 Rises=F Damp=F
 DIIS: error= 1.29D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.77660126403     IErMin=17 ErrMin= 1.29D-07
 ErrMax= 1.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 1.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.138D-04 0.203D-03-0.587D-04-0.985D-03-0.243D-02-0.518D-02
 Coeff-Com:  0.355D-01 0.219D-01-0.582D-01-0.199D-01 0.564D-01 0.232D+00
 Coeff-Com:  0.292D-01-0.507D+00-0.110D+00 0.450D+00 0.879D+00
 Coeff:     -0.138D-04 0.203D-03-0.587D-04-0.985D-03-0.243D-02-0.518D-02
 Coeff:      0.355D-01 0.219D-01-0.582D-01-0.199D-01 0.564D-01 0.232D+00
 Coeff:      0.292D-01-0.507D+00-0.110D+00 0.450D+00 0.879D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.76D-08 MaxDP=2.76D-06 DE=-6.37D-10 OVMax= 8.28D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.10D-08    CP:  1.02D+00  1.08D+00  1.05D+00  1.04D+00  1.09D+00
                    CP:  1.49D+00  3.00D+00  3.00D+00  3.00D+00  2.43D+00
                    CP:  1.24D+00  2.16D+00  3.00D+00  3.00D+00  2.95D+00
                    CP:  2.36D+00  1.18D+00
 E= -2900.77660126402     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 1.09D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2900.77660126403     IErMin=18 ErrMin= 1.09D-07
 ErrMax= 1.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-12 BMatP= 1.56D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.232D-05 0.324D-04 0.139D-04-0.137D-03-0.473D-03-0.853D-03
 Coeff-Com:  0.298D-02 0.238D-02-0.225D-02-0.420D-02-0.668D-02 0.908D-02
 Coeff-Com:  0.663D-01-0.403D-02-0.914D-01-0.950D-01 0.303D+00 0.821D+00
 Coeff:     -0.232D-05 0.324D-04 0.139D-04-0.137D-03-0.473D-03-0.853D-03
 Coeff:      0.298D-02 0.238D-02-0.225D-02-0.420D-02-0.668D-02 0.908D-02
 Coeff:      0.663D-01-0.403D-02-0.914D-01-0.950D-01 0.303D+00 0.821D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=8.33D-09 MaxDP=1.16D-06 DE= 7.28D-12 OVMax= 1.81D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.05D-09    CP:  1.02D+00  1.08D+00  1.05D+00  1.04D+00  1.09D+00
                    CP:  1.50D+00  3.00D+00  3.00D+00  3.00D+00  2.43D+00
                    CP:  1.24D+00  2.16D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.40D+00  1.24D+00  1.32D+00
 E= -2900.77660126397     Delta-E=        0.000000000049 Rises=F Damp=F
 DIIS: error= 9.75D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2900.77660126403     IErMin=19 ErrMin= 9.75D-08
 ErrMax= 9.75D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-12 BMatP= 4.77D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.275D-05-0.413D-04 0.143D-04 0.191D-03 0.508D-03 0.966D-03
 Coeff-Com: -0.765D-02-0.475D-02 0.132D-01 0.391D-02-0.138D-01-0.524D-01
 Coeff-Com:  0.179D-02 0.118D+00 0.112D-01-0.116D+00-0.169D+00 0.106D+00
 Coeff-Com:  0.111D+01
 Coeff:      0.275D-05-0.413D-04 0.143D-04 0.191D-03 0.508D-03 0.966D-03
 Coeff:     -0.765D-02-0.475D-02 0.132D-01 0.391D-02-0.138D-01-0.524D-01
 Coeff:      0.179D-02 0.118D+00 0.112D-01-0.116D+00-0.169D+00 0.106D+00
 Coeff:      0.111D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=5.81D-09 MaxDP=7.61D-07 DE= 4.91D-11 OVMax= 1.04D-06

 Error on total polarization charges =  0.01344
 SCF Done:  E(UBHandHLYP) =  -2900.77660126     A.U. after   19 cycles
            NFock= 19  Conv=0.58D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.896626574924D+03 PE=-1.085313948319D+04 EE= 3.067083074970D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Wed May 19 22:46:48 2021, MaxMem=  4294967296 cpu:      7734.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.84338332D+02


 **** Warning!!: The largest beta MO coefficient is  0.84295230D+02

 Leave Link  801 at Wed May 19 22:46:48 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Wed May 19 22:46:56 2021, MaxMem=  4294967296 cpu:        98.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed May 19 22:46:57 2021, MaxMem=  4294967296 cpu:         2.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     241
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed May 19 23:00:49 2021, MaxMem=  4294967296 cpu:      9614.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 850000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.30D+02 1.98D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 1.05D+01 5.20D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 2.43D-01 8.13D-02.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 2.77D-03 3.77D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 2.86D-05 4.57D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 2.66D-07 3.86D-05.
     99 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 2.21D-09 2.65D-06.
     31 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 1.91D-11 2.74D-07.
      3 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 1.69D-13 2.78D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 3.48D-15 2.61D-09.
      2 vectors produced by pass 10 Test12= 7.11D-14 1.00D-09 XBig12= 7.83D-16 1.86D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   750 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.13 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu May 20 01:22:19 2021, MaxMem=  4294967296 cpu:    102499.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     241
 Leave Link  701 at Thu May 20 01:22:52 2021, MaxMem=  4294967296 cpu:       403.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu May 20 01:22:52 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu May 20 01:32:13 2021, MaxMem=  4294967296 cpu:      6873.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 9.95036531D-01 1.54507421D-01-3.24328812D+00
 Polarizability= 1.97532441D+02 4.62363261D+00 1.63274341D+02
                 4.26050914D+00-6.41357119D+00 1.67573547D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000427731   -0.000380034   -0.000438363
      2        6          -0.000075741   -0.000184465    0.000056624
      3        6           0.000060203    0.000021952   -0.000103605
      4        1          -0.000031284    0.000025057   -0.000029485
      5        1           0.000042721   -0.000008480    0.000048011
      6        1           0.000031892    0.000024455   -0.000005087
      7        7          -0.000198071    0.000674335    0.000056543
      8        1           0.000093465   -0.000117290   -0.000027675
      9        1           0.000090764   -0.000075491   -0.000102185
     10        1          -0.000185256   -0.000109544   -0.000033282
     11        8           0.000116419    0.000038063   -0.000001229
     12        1           0.000042187   -0.000005419   -0.000005186
     13        8          -0.001513231   -0.000199756    0.000417206
     14        1           0.000030585    0.000059265   -0.000082493
     15        6          -0.000112882   -0.000032322   -0.000017547
     16        8           0.000319704   -0.000222737    0.000571042
     17        1           0.000073905    0.000018838    0.000064817
     18        1           0.000010774   -0.000026903   -0.000013951
     19        1          -0.000004127    0.000012035   -0.000028297
     20        6           0.000811648   -0.000100063    0.000286625
     21        1          -0.000554153    0.000686363   -0.000163717
     22        7           0.000767212   -0.000403714    0.000112262
     23        6          -0.000117535    0.000112567   -0.000296595
     24        1           0.000067971   -0.000006070   -0.000047687
     25        8          -0.000319695    0.000023937   -0.000037807
     26        1           0.000042916    0.000036713    0.000067027
     27        8          -0.000131701    0.000352107   -0.000450939
     28        8          -0.004031011   -0.003313259   -0.000286776
     29        1           0.003404102    0.000288759   -0.002494570
     30        1           0.000975334    0.002618750    0.002874916
     31       29          -0.000299496    0.000388193   -0.000361559
     32       17           0.000000074    0.000074009   -0.000020899
     33        1           0.000042110    0.000059052    0.000315731
     34        1           0.000122466   -0.000328902    0.000178129
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004031011 RMS     0.000822634
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu May 20 01:32:13 2021, MaxMem=  4294967296 cpu:         4.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.003417622 RMS     0.000567309
 Search for a local minimum.
 Step number   4 out of a maximum of  184
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .56731D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00022   0.00068   0.00116   0.00125   0.00177
     Eigenvalues ---    0.00211   0.00252   0.00288   0.00301   0.00322
     Eigenvalues ---    0.00443   0.00507   0.00591   0.00790   0.01062
     Eigenvalues ---    0.01145   0.01292   0.01373   0.01535   0.01643
     Eigenvalues ---    0.01846   0.02038   0.02610   0.03084   0.03304
     Eigenvalues ---    0.03407   0.03616   0.03769   0.04256   0.04317
     Eigenvalues ---    0.04509   0.04693   0.04755   0.04812   0.04849
     Eigenvalues ---    0.04909   0.05242   0.05346   0.05741   0.06009
     Eigenvalues ---    0.06199   0.06457   0.06854   0.07178   0.07872
     Eigenvalues ---    0.08381   0.08589   0.09548   0.10394   0.11589
     Eigenvalues ---    0.12273   0.12950   0.13238   0.13673   0.14813
     Eigenvalues ---    0.15177   0.15642   0.16904   0.17094   0.17389
     Eigenvalues ---    0.17926   0.18962   0.20513   0.23439   0.24762
     Eigenvalues ---    0.24926   0.27961   0.30085   0.30662   0.32052
     Eigenvalues ---    0.34425   0.34939   0.35458   0.35753   0.35824
     Eigenvalues ---    0.36037   0.36327   0.36535   0.36627   0.37403
     Eigenvalues ---    0.39300   0.44215   0.47024   0.47475   0.47960
     Eigenvalues ---    0.48472   0.51495   0.54568   0.55836   0.56080
     Eigenvalues ---    0.57054   0.57565   0.58302   0.87466   0.88746
     Eigenvalues ---    1.07506
 RFO step:  Lambda=-4.52804853D-04 EMin= 2.24444446D-04
 Quintic linear search produced a step of -0.29947.
 Iteration  1 RMS(Cart)=  0.01841818 RMS(Int)=  0.00227114
 Iteration  2 RMS(Cart)=  0.00115736 RMS(Int)=  0.00187025
 Iteration  3 RMS(Cart)=  0.00000834 RMS(Int)=  0.00187025
 Iteration  4 RMS(Cart)=  0.00000003 RMS(Int)=  0.00187025
 ITry= 1 IFail=0 DXMaxC= 1.29D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86520   0.00009  -0.00008   0.00006   0.00030   2.86550
    R2        2.48001  -0.00012   0.00010  -0.00041  -0.00030   2.47971
    R3        2.27488  -0.00107  -0.00061  -0.00070  -0.00176   2.27312
    R4        2.88596   0.00000   0.00000   0.00000   0.00000   2.88596
    R5        2.77897   0.00053   0.00055   0.00090   0.00229   2.78125
    R6        2.05197  -0.00002  -0.00004  -0.00011  -0.00015   2.05182
    R7        2.04707   0.00003   0.00004   0.00018   0.00022   2.04730
    R8        2.04866   0.00000   0.00001   0.00001   0.00002   2.04868
    R9        2.04726  -0.00004  -0.00003  -0.00009  -0.00012   2.04714
   R10        1.90743  -0.00005   0.00001  -0.00004  -0.00003   1.90740
   R11        1.90564  -0.00003  -0.00003  -0.00005  -0.00009   1.90555
   R12        3.86889   0.00038   0.00031   0.00069   0.00135   3.87024
   R13        1.80840  -0.00003  -0.00003  -0.00004  -0.00007   1.80833
   R14        3.73639   0.00017   0.00322  -0.02091  -0.01767   3.71872
   R15        2.04713   0.00010   0.00008   0.00023   0.00031   2.04744
   R16        2.04916   0.00003   0.00004  -0.00014  -0.00010   2.04906
   R17        2.05107  -0.00002  -0.00002   0.00001  -0.00001   2.05107
   R18        2.87688   0.00000   0.00001   0.00006   0.00008   2.87696
   R19        2.28703  -0.00020   0.00010   0.00030   0.00040   2.28743
   R20        1.90370  -0.00002  -0.00004  -0.00002  -0.00005   1.90365
   R21        2.86452   0.00047   0.00016   0.00056   0.00072   2.86524
   R22        2.46486  -0.00022  -0.00008  -0.00031  -0.00040   2.46446
   R23        1.92394   0.00015  -0.00048   0.00015  -0.00098   1.92296
   R24        3.64590   0.00064  -0.00108   0.03012   0.02829   3.67418
   R25        2.77367   0.00084  -0.00039  -0.00020  -0.00060   2.77307
   R26        3.82676   0.00053   0.00040   0.00123   0.00195   3.82871
   R27        2.05485   0.00006   0.00007   0.00019   0.00026   2.05511
   R28        1.80778   0.00008   0.00005   0.00012   0.00016   1.80794
   R29        4.43992   0.00010   0.00015  -0.00546  -0.00531   4.43461
   R30        1.80212   0.00032   0.00016   0.00036   0.00052   1.80264
   R31        1.80381  -0.00039  -0.00021  -0.00048  -0.00068   1.80313
   R32        1.79817   0.00147  -0.00002   0.00080   0.00078   1.79895
   R33        1.81128   0.00081  -0.00065   0.00008  -0.00104   1.81025
   R34        4.38690   0.00005  -0.00027  -0.00032  -0.00059   4.38631
    A1        2.05311   0.00032   0.00004   0.00034   0.00018   2.05329
    A2        2.14190  -0.00045  -0.00029  -0.00074  -0.00060   2.14130
    A3        2.08779   0.00012   0.00025   0.00034   0.00038   2.08817
    A4        1.91922  -0.00009  -0.00020  -0.00160  -0.00187   1.91736
    A5        1.90154   0.00036   0.00063   0.00204   0.00356   1.90510
    A6        1.88374  -0.00013  -0.00013   0.00031  -0.00027   1.88347
    A7        1.94094  -0.00028  -0.00054  -0.00139  -0.00241   1.93853
    A8        1.90339   0.00016   0.00035   0.00102   0.00160   1.90500
    A9        1.91413  -0.00001  -0.00009  -0.00035  -0.00057   1.91356
   A10        1.92937   0.00008   0.00005  -0.00007  -0.00003   1.92934
   A11        1.90482  -0.00011  -0.00011  -0.00035  -0.00045   1.90437
   A12        1.93927   0.00001  -0.00001   0.00011   0.00010   1.93937
   A13        1.90389   0.00001   0.00000   0.00002   0.00002   1.90392
   A14        1.90382  -0.00003  -0.00002   0.00001  -0.00001   1.90381
   A15        1.88176   0.00004   0.00009   0.00028   0.00037   1.88213
   A16        1.91462  -0.00006  -0.00017  -0.00059  -0.00114   1.91348
   A17        1.91238  -0.00020  -0.00073  -0.00114  -0.00226   1.91012
   A18        2.04189   0.00028   0.00144   0.00314   0.00601   2.04790
   A19        1.85303   0.00010   0.00022   0.00055   0.00094   1.85397
   A20        1.83367  -0.00022  -0.00068  -0.00211  -0.00296   1.83072
   A21        1.89816   0.00009  -0.00016  -0.00006  -0.00096   1.89719
   A22        1.97669  -0.00002  -0.00011  -0.00024  -0.00036   1.97633
   A23        2.51426   0.00041   0.00051   0.01471   0.01639   2.53066
   A24        1.89620   0.00000   0.00004   0.00020   0.00023   1.89644
   A25        1.86427  -0.00001   0.00006  -0.00027  -0.00021   1.86406
   A26        1.90038  -0.00002  -0.00013  -0.00023  -0.00036   1.90002
   A27        1.90378  -0.00001  -0.00021   0.00079   0.00058   1.90435
   A28        1.93904   0.00003   0.00022  -0.00036  -0.00014   1.93890
   A29        1.95777   0.00001   0.00002  -0.00012  -0.00009   1.95767
   A30        2.11776   0.00090   0.00004  -0.00042  -0.00038   2.11738
   A31        2.07818  -0.00060  -0.00008  -0.00007  -0.00015   2.07804
   A32        2.08652  -0.00030   0.00004   0.00049   0.00053   2.08706
   A33        2.79919   0.00103   0.00238  -0.01968  -0.02034   2.77885
   A34        1.86990   0.00036  -0.00012   0.00056   0.00070   1.87059
   A35        1.92528  -0.00084  -0.00016  -0.00112  -0.00160   1.92368
   A36        1.92072  -0.00062  -0.00118   0.00038  -0.00094   1.91978
   A37        1.91617  -0.00065   0.00063  -0.00027   0.00110   1.91728
   A38        1.86950  -0.00052  -0.00108  -0.00259  -0.00541   1.86409
   A39        1.95934   0.00221   0.00180   0.00290   0.00584   1.96519
   A40        1.99578  -0.00083   0.00022   0.00069   0.00091   1.99669
   A41        1.97400  -0.00119  -0.00035  -0.00059  -0.00094   1.97306
   A42        1.91284   0.00049  -0.00019   0.00004  -0.00015   1.91269
   A43        1.86931   0.00209   0.00030   0.00042   0.00072   1.87003
   A44        1.82222  -0.00034  -0.00016  -0.00050  -0.00066   1.82156
   A45        1.88046  -0.00012   0.00021  -0.00010   0.00011   1.88057
   A46        1.97137  -0.00003  -0.00004  -0.00011  -0.00014   1.97123
   A47        2.22380   0.00000  -0.00058   0.00369   0.00310   2.22689
   A48        1.97098   0.00000  -0.00012   0.00242   0.00228   1.97326
   A49        1.85762   0.00001  -0.00004   0.00062   0.00057   1.85819
   A50        2.47138  -0.00216   0.03071  -0.10665  -0.06428   2.40710
   A51        1.78495  -0.00134   0.01240  -0.04031  -0.01918   1.76578
   A52        1.82314   0.00342   0.01486   0.02544   0.05642   1.87956
   A53        2.49044   0.00167  -0.00857   0.03914   0.02611   2.51655
   A54        1.61444   0.00027   0.00005   0.00106   0.00133   1.61577
   A55        1.70321  -0.00002  -0.00055  -0.00050  -0.00148   1.70172
   A56        1.58432   0.00022  -0.00089   0.00238   0.00171   1.58603
   A57        1.65810  -0.00004  -0.00078   0.00188   0.00066   1.65877
   A58        1.60280  -0.00003   0.00043  -0.00034   0.00012   1.60292
   A59        3.19876   0.00049  -0.00084   0.00344   0.00304   3.20180
   A60        2.91978   0.00004   0.00133  -0.00148   0.00070   2.92049
    D1       -1.28237  -0.00006  -0.00140  -0.00963  -0.01114  -1.29351
    D2        2.86946   0.00012  -0.00100  -0.00822  -0.00926   2.86020
    D3        0.79209   0.00000  -0.00117  -0.00912  -0.01042   0.78167
    D4        1.82925  -0.00012  -0.00127  -0.01179  -0.01279   1.81646
    D5       -0.30210   0.00006  -0.00087  -0.01038  -0.01091  -0.31302
    D6       -2.37947  -0.00005  -0.00104  -0.01128  -0.01208  -2.39155
    D7       -0.08286  -0.00005   0.00024  -0.00237  -0.00194  -0.08481
    D8        3.08774   0.00001   0.00012  -0.00026  -0.00032   3.08741
    D9       -2.92038   0.00029   0.00626  -0.06793  -0.06248  -2.98286
   D10        0.19067   0.00024   0.00640  -0.07013  -0.06417   0.12650
   D11       -1.10859  -0.00012  -0.00001  -0.00061  -0.00103  -1.10961
   D12        3.08058  -0.00011   0.00003  -0.00037  -0.00075   3.07984
   D13        1.00780  -0.00009  -0.00001  -0.00057  -0.00099   1.00682
   D14        0.99920   0.00008   0.00029  -0.00002   0.00063   0.99983
   D15       -1.09481   0.00009   0.00033   0.00022   0.00091  -1.09390
   D16        3.11560   0.00011   0.00029   0.00003   0.00067   3.11626
   D17        3.11223   0.00000   0.00006  -0.00067  -0.00056   3.11167
   D18        1.01822   0.00001   0.00010  -0.00043  -0.00028   1.01794
   D19       -1.05456   0.00002   0.00006  -0.00062  -0.00052  -1.05508
   D20       -1.64873  -0.00003  -0.00047  -0.00619  -0.00656  -1.65529
   D21        2.60668   0.00000  -0.00022  -0.00586  -0.00576   2.60092
   D22        0.43659  -0.00017  -0.00049  -0.00725  -0.00717   0.42942
   D23        2.51629   0.00003  -0.00028  -0.00467  -0.00505   2.51124
   D24        0.48852   0.00006  -0.00004  -0.00434  -0.00425   0.48427
   D25       -1.68157  -0.00011  -0.00031  -0.00573  -0.00566  -1.68724
   D26        0.40957   0.00002  -0.00031  -0.00482  -0.00513   0.40444
   D27       -1.61820   0.00004  -0.00006  -0.00449  -0.00433  -1.62253
   D28        2.49489  -0.00012  -0.00033  -0.00588  -0.00574   2.48915
   D29        3.00905   0.00008   0.00162   0.00925   0.01083   3.01988
   D30        1.40011   0.00008   0.00120   0.00947   0.01060   1.41072
   D31       -1.14613   0.00001   0.00180   0.00886   0.01089  -1.13524
   D32       -2.75507   0.00001   0.00138   0.00908   0.01067  -2.74440
   D33        0.83178   0.00006   0.00165   0.00844   0.01011   0.84189
   D34       -0.77716   0.00006   0.00123   0.00866   0.00989  -0.76727
   D35       -3.12629   0.00021  -0.04687   0.11261   0.06576  -3.06053
   D36        3.13901   0.00061  -0.00036   0.00060   0.00024   3.13924
   D37        0.99300  -0.00059  -0.00066  -0.00005  -0.00071   0.99229
   D38       -1.10550   0.00000  -0.00056   0.00043  -0.00013  -1.10563
   D39        1.05136   0.00061  -0.00046   0.00072   0.00027   1.05163
   D40       -1.09464  -0.00060  -0.00075   0.00007  -0.00068  -1.09533
   D41        3.09004  -0.00001  -0.00065   0.00055  -0.00010   3.08994
   D42       -1.08460   0.00059  -0.00036   0.00004  -0.00031  -1.08492
   D43        3.05257  -0.00061  -0.00065  -0.00061  -0.00126   3.05131
   D44        0.95407  -0.00002  -0.00055  -0.00012  -0.00068   0.95339
   D45       -2.47751   0.00009   0.00089  -0.00198  -0.00109  -2.47861
   D46       -0.27583  -0.00042   0.00082  -0.00192  -0.00111  -0.27693
   D47        1.71548   0.00017   0.00111  -0.00208  -0.00097   1.71451
   D48        0.70507   0.00010   0.00086  -0.00196  -0.00110   0.70397
   D49        2.90675  -0.00040   0.00079  -0.00190  -0.00111   2.90564
   D50       -1.38512   0.00019   0.00108  -0.00206  -0.00098  -1.38611
   D51        3.12373  -0.00002   0.00006  -0.00045  -0.00039   3.12334
   D52       -0.05791   0.00000   0.00010  -0.00048  -0.00039  -0.05830
   D53       -2.70480   0.00040   0.04004  -0.15449  -0.11471  -2.81951
   D54        1.48749   0.00157   0.03994  -0.15332  -0.11382   1.37367
   D55       -0.64435  -0.00040   0.03805  -0.15509  -0.11822  -0.76256
   D56        2.88835   0.00186   0.11721   0.02254   0.13224   3.02060
   D57        0.56191   0.00018  -0.06909   0.20357   0.13895   0.70086
   D58       -1.45959   0.00025  -0.00214   0.00300   0.00080  -1.45879
   D59        2.60899   0.00056  -0.00240   0.00219  -0.00027   2.60871
   D60        0.65730   0.00003  -0.00246   0.00261   0.00009   0.65739
   D61        0.59719  -0.00022  -0.00200   0.00284   0.00136   0.59855
   D62       -1.61742   0.00009  -0.00226   0.00204   0.00029  -1.61713
   D63        2.71408  -0.00043  -0.00232   0.00246   0.00065   2.71473
   D64        2.67461   0.00009  -0.00178   0.00127  -0.00097   2.67365
   D65        0.46000   0.00041  -0.00205   0.00046  -0.00204   0.45796
   D66       -1.49169  -0.00012  -0.00210   0.00088  -0.00167  -1.49336
   D67       -1.09339  -0.00007   0.00183   0.00090   0.00237  -1.09102
   D68        0.51072  -0.00008   0.00218   0.00080   0.00266   0.51337
   D69       -3.12043   0.00012   0.00318   0.00148   0.00504  -3.11539
   D70       -1.51632   0.00011   0.00352   0.00138   0.00532  -1.51099
   D71        1.05815  -0.00005   0.00204   0.00178   0.00375   1.06190
   D72        2.66226  -0.00006   0.00238   0.00168   0.00403   2.66630
   D73        0.75079   0.00003  -0.00119   0.01537   0.01462   0.76540
   D74       -2.16900  -0.00002  -0.00251   0.01685   0.01391  -2.15508
   D75        2.45560   0.00002  -0.00171   0.01489   0.01319   2.46879
   D76       -1.60997   0.00001  -0.00013   0.00548   0.00578  -1.60420
   D77        1.75343  -0.00003  -0.00146   0.00696   0.00507   1.75850
   D78        0.09484   0.00000  -0.00065   0.00500   0.00435   0.09919
   D79       -0.14928   0.00005   0.05550  -0.07595  -0.02312  -0.17240
   D80       -2.80512   0.00111  -0.05756   0.08860   0.03241  -2.77271
         Item               Value     Threshold  Converged?
 Maximum Force            0.003418     0.000450     NO 
 RMS     Force            0.000567     0.000300     NO 
 Maximum Displacement     0.129298     0.001800     NO 
 RMS     Displacement     0.018931     0.001200     NO 
 Predicted change in Energy=-2.188499D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu May 20 01:32:26 2021, MaxMem=  4294967296 cpu:       141.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.152368   -1.521532    0.252181
      2          6           0       -2.721548   -0.344671    1.020540
      3          6           0       -3.877062    0.275699    0.238093
      4          1           0       -3.524991    0.679928   -0.703376
      5          1           0       -4.314861    1.074863    0.825436
      6          1           0       -4.652369   -0.455020    0.041920
      7          7           0       -1.653456    0.640001    1.256599
      8          1           0       -3.093278   -0.714789    1.971193
      9          1           0       -1.244304    0.485055    2.166202
     10          1           0       -2.050475    1.566623    1.280388
     11          8           0       -2.854013   -2.630148    0.228884
     12          1           0       -3.637674   -2.592523    0.776760
     13          8           0       -1.113776   -1.461966   -0.351725
     14          1           0        4.204801   -0.322568   -1.722279
     15          6           0        3.891529   -0.768393   -0.785804
     16          8           0        1.090808   -0.334111    1.431364
     17          1           0        1.826555    1.040367   -1.702467
     18          1           0        3.529462   -1.771264   -0.983024
     19          1           0        4.773216   -0.826446   -0.155487
     20          6           0        2.265791   -0.417740    1.152752
     21          1           0        1.496000   -0.552797   -1.611367
     22          7           0        1.648277    0.287248   -1.057630
     23          6           0        2.800748    0.096531   -0.169466
     24          1           0        3.992552   -0.959366    1.712905
     25          8           0        3.090527   -0.919965    2.029310
     26          1           0        3.203819    1.078722    0.066173
     27          8           0        0.847432    2.578540    0.908423
     28          8           0        0.919245   -2.354611   -2.059808
     29          1           0        0.869461   -2.908827   -2.832207
     30          1           0        0.069607   -2.392632   -1.618987
     31         29           0       -0.068697    0.637711   -0.040713
     32         17           0       -1.070520    1.853943   -1.745056
     33          1           0        0.936387    2.787019    1.835021
     34          1           0        0.555780    3.378603    0.477976
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516358   0.000000
     3  C    2.490944   1.527185   0.000000
     4  H    2.764707   2.160372   1.083382   0.000000
     5  H    3.427282   2.142846   1.084115   1.765541   0.000000
     6  H    2.726108   2.167474   1.083299   1.764810   1.751672
     7  N    2.435158   1.471776   2.472750   2.710302   2.730949
     8  H    2.119232   1.085777   2.144532   3.047118   2.451098
     9  H    2.917952   2.045296   3.269992   3.670693   3.402036
    10  H    3.256423   2.042279   2.467647   2.625975   2.361409
    11  O    1.312203   2.422327   3.080691   3.503701   4.027041
    12  H    1.904820   2.439581   2.928168   3.593388   3.729702
    13  O    1.202882   2.390897   3.317093   3.244275   4.250665
    14  H    6.763846   7.449688   8.337714   7.860842   9.001572
    15  C    6.178457   6.868421   7.905029   7.557062   8.563791
    16  O    3.649471   3.834443   5.145434   5.185652   5.619041
    17  H    5.120137   5.478899   6.073033   5.455927   6.641421
    18  H    5.819905   6.717482   7.780602   7.473410   8.538406
    19  H    6.972307   7.601752   8.729086   8.451603   9.336506
    20  C    4.642146   4.989626   6.249168   6.179259   6.755737
    21  H    4.209733   4.975737   5.742534   5.249229   6.507948
    22  N    4.408196   4.879906   5.675244   5.200230   6.302800
    23  C    5.227741   5.666262   6.692634   6.374981   7.251128
    24  H    6.341119   6.777637   8.101313   8.064685   8.598768
    25  O    5.568485   5.926956   7.292830   7.334324   7.763274
    26  H    5.956900   6.168212   7.128343   6.784403   7.556921
    27  O    5.122504   4.614689   5.298421   5.031969   5.377472
    28  O    3.933716   5.175304   5.933248   5.549736   6.890703
    29  H    4.535360   5.857806   6.488252   6.059892   7.491684
    30  H    3.032699   4.353366   5.113211   4.816648   6.101007
    31  Cu   3.014930   3.021416   3.835679   3.519499   4.355598
    32  Cl   4.068561   3.899785   3.781589   2.913390   4.211906
    33  H    5.532576   4.883784   5.659169   5.548620   5.614832
    34  H    5.603247   4.989792   5.416239   5.033005   5.399175
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.415845   0.000000
     8  H    2.494061   2.102187   0.000000
     9  H    4.124467   1.009353   2.212772   0.000000
    10  H    3.520043   1.008374   2.601825   1.613805   0.000000
    11  O    2.828466   3.631998   2.600286   4.006102   4.400479
    12  H    2.477603   3.823164   2.291053   4.138871   4.480105
    13  O    3.700072   2.701153   3.142077   3.185575   3.565606
    14  H    9.032132   6.642246   8.188866   6.742795   7.191212
    15  C    8.589617   6.074689   7.509423   6.054937   6.710355
    16  O    5.910099   2.917263   4.235907   2.581428   3.674676
    17  H    6.874265   4.585503   6.386009   4.970427   4.919932
    18  H    8.350172   6.139442   7.328316   6.147963   6.884782
    19  H    9.434967   6.741407   8.149661   6.581856   7.372332
    20  C    7.006874   4.060801   5.429338   3.763362   4.752277
    21  H    6.367524   4.423468   5.824298   4.780840   5.042982
    22  N    6.438798   4.047410   5.714910   4.335810   4.558936
    23  C    7.476487   4.708392   6.322991   4.687083   5.272344
    24  H    8.819367   5.885882   7.094753   5.451284   6.563983
    25  O    8.007393   5.053312   6.187481   4.558902   5.759680
    26  H    8.004540   5.020230   6.819033   4.954631   5.414792
    27  O    6.340436   3.183332   5.244492   3.215595   3.091957
    28  O    6.250487   5.156069   5.919318   5.532071   5.945774
    29  H    6.691217   5.973075   6.602254   6.400823   6.743079
    30  H    5.367496   4.520487   5.070344   4.933062   5.345729
    31  Cu   4.712849   2.048045   3.876224   2.505161   2.556488
    32  Cl   4.621065   3.289894   4.949793   4.147530   3.193146
    33  H    6.705239   3.413436   5.340356   3.188124   3.273886
    34  H    6.481638   3.603737   5.683413   3.803030   3.274096
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.956927   0.000000
    13  O    2.174898   2.986922   0.000000
    14  H    7.678464   8.538285   5.609270   0.000000
    15  C    7.070931   7.903035   5.071740   1.083459   0.000000
    16  O    4.720102   5.280860   3.051501   4.431991   3.598399
    17  H    6.253840   7.014432   4.090443   2.741175   2.894132
    18  H    6.554018   7.425574   4.696154   1.761051   1.084314
    19  H    7.847019   8.644720   5.924448   1.741215   1.085377
    20  C    5.653378   6.302536   3.843870   3.469095   2.554209
    21  H    5.159896   6.018160   3.037140   2.720829   2.542950
    22  N    5.516968   6.292801   3.344696   2.710987   2.494082
    23  C    6.290452   7.041281   4.217302   2.135002   1.522422
    24  H    7.202033   7.859003   5.530814   3.500151   2.508033
    25  O    6.442346   7.045213   4.862023   3.958903   2.930776
    26  H    7.104894   7.796730   5.027063   2.482769   2.147241
    27  O    6.425955   6.846416   4.664762   5.158386   4.831035
    28  O    4.421709   5.372917   2.801346   3.877887   3.601895
    29  H    4.828271   5.782643   3.489903   4.364077   4.231089
    30  H    3.466785   4.418540   1.967864   4.625544   4.235497
    31  Cu   4.302275   4.882651   2.365917   4.691756   4.267982
    32  Cl   5.213863   5.720219   3.597012   5.706726   5.693745
    33  H    6.803859   7.140128   5.199894   5.745123   5.314371
    34  H    6.913308   7.302649   5.187189   5.644036   5.470095
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.500201   0.000000
    18  H    3.720445   3.364931   0.000000
    19  H    4.039878   3.815882   1.767603   0.000000
    20  C    1.210456   3.235936   2.826735   2.857571   0.000000
    21  H    3.077372   1.629643   2.452437   3.596473   2.872486
    22  N    2.625252   1.007366   2.789605   3.437939   2.400859
    23  C    2.381597   2.046942   2.163690   2.177777   1.516217
    24  H    2.981665   4.511679   2.853360   2.029284   1.894422
    25  O    2.167866   4.400761   3.160938   2.759262   1.304137
    26  H    2.885248   2.241968   3.054386   2.478267   2.073631
    27  O    2.969215   3.184557   5.449005   5.304491   3.324024
    28  O    4.037344   3.532249   2.883226   4.562327   3.985625
    29  H    4.985599   4.217639   3.433531   5.171117   4.902566
    30  H    3.819032   3.857371   3.572275   5.169015   4.050428
    31  Cu   2.110900   2.552555   4.431462   5.059748   2.826335
    32  Cl   4.421376   3.009445   5.906154   6.622724   4.968783
    33  H    3.150910   4.044380   5.953432   5.633872   3.535998
    34  H    3.870329   3.440428   6.123596   5.989197   4.218019
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.017589   0.000000
    23  C    2.050139   1.467446   0.000000
    24  H    4.177183   3.837387   2.465489   0.000000
    25  O    3.991474   3.614783   2.439643   0.956720   0.000000
    26  H    2.897005   2.075832   1.087516   2.736353   2.803835
    27  O    4.071272   3.123578   3.337313   4.801641   4.304347
    28  O    1.944295   2.918093   3.622368   5.062144   4.847017
    29  H    2.726514   3.737723   4.455585   5.849115   5.702899
    30  H    2.328014   3.160550   3.969405   5.342776   4.960321
    31  Cu   2.516453   2.026066   2.922869   4.703145   4.085590
    32  Cl   3.520979   3.212311   4.534060   6.745880   6.265359
    33  H    4.831679   3.888839   3.838299   4.836368   4.291829
    34  H    4.550305   3.620513   4.028779   5.670487   5.225827
                   26         27         28         29         30
    26  H    0.000000
    27  O    2.917431   0.000000
    28  O    4.639704   5.757737   0.000000
    29  H    5.454391   6.641084   0.951963   0.000000
    30  H    4.971252   5.630752   0.957942   1.542117   0.000000
    31  Cu   3.303827   2.346694   3.742561   4.609827   3.419510
    32  Cl   4.706537   3.353287   4.665851   5.256368   4.398770
    33  H    3.344899   0.953918   6.450298   7.364112   6.285719
    34  H    3.531451   0.954173   6.280303   7.112488   6.159608
                   31         32         33         34
    31  Cu   0.000000
    32  Cl   2.321133   0.000000
    33  H    3.024582   4.208949   0.000000
    34  H    2.858584   3.148224   1.528530   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.80D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.148278    1.510427   -0.280636
      2          6           0       -2.720330    0.325510   -1.034340
      3          6           0       -3.876543   -0.283043   -0.243690
      4          1           0       -3.524636   -0.676571    0.702362
      5          1           0       -4.316338   -1.088368   -0.821044
      6          1           0       -4.650257    0.451544   -0.055850
      7          7           0       -1.654367   -0.664081   -1.259187
      8          1           0       -3.091971    0.684858   -1.989151
      9          1           0       -1.245529   -0.520957   -2.170867
     10          1           0       -2.053250   -1.590125   -1.271514
     11          8           0       -2.847693    2.620647   -0.270275
     12          1           0       -3.631802    2.577975   -0.817138
     13          8           0       -1.109394    1.456082    0.323261
     14          1           0        4.207836    0.322675    1.703973
     15          6           0        3.894814    0.757778    0.762386
     16          8           0        1.091716    0.302348   -1.447523
     17          1           0        1.826862   -1.035633    1.702203
     18          1           0        3.534884    1.763682    0.947710
     19          1           0        4.776184    0.806445    0.130831
     20          6           0        2.267054    0.386984   -1.170718
     21          1           0        1.499425    0.556973    1.592075
     22          7           0        1.649646   -0.290005    1.048430
     23          6           0        2.801888   -0.112343    0.157265
     24          1           0        3.994508    0.918341   -1.738516
     25          8           0        3.092190    0.876928   -2.053826
     26          1           0        3.202837   -1.098115   -0.066754
     27          8           0        0.842886   -2.603278   -0.889261
     28          8           0        0.926573    2.365227    2.019089
     29          1           0        0.878424    2.928834    2.784767
     30          1           0        0.076711    2.399620    1.578402
     31         29           0       -0.068718   -0.649289    0.036956
     32         17           0       -1.071800   -1.842829    1.756534
     33          1           0        0.930791   -2.823115   -1.813330
     34          1           0        0.549933   -3.397495   -0.448984
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5040083      0.2978857      0.2662760
 Leave Link  202 at Thu May 20 01:33:45 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1986.1001123902 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2511
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.45D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     170
 GePol: Fraction of low-weight points (<1% of avg)   =       6.77%
 GePol: Cavity surface area                          =    331.707 Ang**2
 GePol: Cavity volume                                =    357.857 Ang**3
 Leave Link  301 at Thu May 20 01:33:45 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  1.07D-05  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   534   534   534   534   534 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Thu May 20 01:33:52 2021, MaxMem=  4294967296 cpu:        82.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu May 20 01:33:52 2021, MaxMem=  4294967296 cpu:         5.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-12741.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999978   -0.006265   -0.001293    0.001469 Ang=  -0.75 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.39076215762    
 Leave Link  401 at Thu May 20 01:34:09 2021, MaxMem=  4294967296 cpu:       196.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 850000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    18915363.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.66D-15 for    128.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.87D-15 for   1878   1535.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.77D-15 for    453.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.39D-10 for   2047   1975.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.07D-14 for    140.
 Iteration    2 A*A^-1 deviation from orthogonality  is 9.32D-15 for   2082    600.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for   2381.
 Iteration    2 A^-1*A deviation from orthogonality  is 7.01D-16 for   2471   1064.
 E= -2900.77583219198    
 DIIS: error= 5.97D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.77583219198     IErMin= 1 ErrMin= 5.97D-04
 ErrMax= 5.97D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-03 BMatP= 3.12D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.97D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.448 Goal=   None    Shift=    0.000
 Gap=     0.447 Goal=   None    Shift=    0.000
 RMSDP=3.91D-04 MaxDP=4.60D-02              OVMax= 4.99D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.89D-04    CP:  9.98D-01
 E= -2900.77679486881     Delta-E=       -0.000962676834 Rises=F Damp=F
 DIIS: error= 1.93D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.77679486881     IErMin= 2 ErrMin= 1.93D-04
 ErrMax= 1.93D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 3.12D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03
 Coeff-Com: -0.814D-01 0.108D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.813D-01 0.108D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=4.40D-05 MaxDP=4.88D-03 DE=-9.63D-04 OVMax= 1.60D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.36D-05    CP:  9.98D-01  1.07D+00
 E= -2900.77682146734     Delta-E=       -0.000026598526 Rises=F Damp=F
 DIIS: error= 2.60D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.77682146734     IErMin= 2 ErrMin= 1.93D-04
 ErrMax= 2.60D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-04 BMatP= 1.24D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.60D-03
 Coeff-Com: -0.727D-01 0.578D+00 0.494D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.725D-01 0.577D+00 0.496D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.26D-05 MaxDP=1.74D-03 DE=-2.66D-05 OVMax= 9.19D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.03D-05    CP:  9.98D-01  1.07D+00  8.72D-01
 E= -2900.77683726858     Delta-E=       -0.000015801238 Rises=F Damp=F
 DIIS: error= 6.34D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.77683726858     IErMin= 4 ErrMin= 6.34D-05
 ErrMax= 6.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-06 BMatP= 1.21D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.171D-01 0.961D-01 0.172D+00 0.749D+00
 Coeff:     -0.171D-01 0.961D-01 0.172D+00 0.749D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=4.21D-06 MaxDP=5.12D-04 DE=-1.58D-05 OVMax= 2.45D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.51D-06    CP:  9.98D-01  1.07D+00  9.24D-01  1.04D+00
 E= -2900.77683782152     Delta-E=       -0.000000552941 Rises=F Damp=F
 DIIS: error= 4.37D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.77683782152     IErMin= 5 ErrMin= 4.37D-05
 ErrMax= 4.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-06 BMatP= 4.86D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.479D-02-0.651D-01 0.215D-03 0.489D+00 0.572D+00
 Coeff:      0.479D-02-0.651D-01 0.215D-03 0.489D+00 0.572D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.68D-06 MaxDP=7.88D-05 DE=-5.53D-07 OVMax= 2.00D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.34D-06    CP:  9.98D-01  1.07D+00  9.46D-01  1.09D+00  8.81D-01
 E= -2900.77683823547     Delta-E=       -0.000000413954 Rises=F Damp=F
 DIIS: error= 2.19D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.77683823547     IErMin= 6 ErrMin= 2.19D-05
 ErrMax= 2.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 2.77D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-02-0.145D-01-0.125D-01 0.274D-02 0.476D-01 0.975D+00
 Coeff:      0.165D-02-0.145D-01-0.125D-01 0.274D-02 0.476D-01 0.975D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=8.77D-07 MaxDP=5.13D-05 DE=-4.14D-07 OVMax= 2.44D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.63D-07    CP:  9.98D-01  1.07D+00  9.50D-01  1.10D+00  8.90D-01
                    CP:  1.26D+00
 E= -2900.77683838656     Delta-E=       -0.000000151082 Rises=F Damp=F
 DIIS: error= 1.96D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.77683838656     IErMin= 7 ErrMin= 1.96D-05
 ErrMax= 1.96D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-08 BMatP= 1.14D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.652D-03 0.116D-01-0.341D-02-0.120D+00-0.120D+00 0.311D+00
 Coeff-Com:  0.922D+00
 Coeff:     -0.652D-03 0.116D-01-0.341D-02-0.120D+00-0.120D+00 0.311D+00
 Coeff:      0.922D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=6.97D-07 MaxDP=8.57D-05 DE=-1.51D-07 OVMax= 2.54D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.39D-07    CP:  9.98D-01  1.07D+00  9.51D-01  1.10D+00  9.39D-01
                    CP:  1.53D+00  1.38D+00
 E= -2900.77683851955     Delta-E=       -0.000000132994 Rises=F Damp=F
 DIIS: error= 1.73D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.77683851955     IErMin= 8 ErrMin= 1.73D-05
 ErrMax= 1.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-08 BMatP= 8.34D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.166D-02 0.173D-01 0.975D-02-0.496D-01-0.828D-01-0.704D+00
 Coeff-Com:  0.386D+00 0.142D+01
 Coeff:     -0.166D-02 0.173D-01 0.975D-02-0.496D-01-0.828D-01-0.704D+00
 Coeff:      0.386D+00 0.142D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.06D-06 MaxDP=9.96D-05 DE=-1.33D-07 OVMax= 4.75D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.04D-07    CP:  9.98D-01  1.07D+00  9.51D-01  1.10D+00  1.00D+00
                    CP:  1.80D+00  2.15D+00  2.08D+00
 E= -2900.77683871999     Delta-E=       -0.000000200444 Rises=F Damp=F
 DIIS: error= 1.26D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.77683871999     IErMin= 9 ErrMin= 1.26D-05
 ErrMax= 1.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-08 BMatP= 6.16D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.492D-03-0.112D-01 0.460D-02 0.142D+00 0.123D+00-0.518D+00
 Coeff-Com: -0.111D+01 0.280D+00 0.209D+01
 Coeff:      0.492D-03-0.112D-01 0.460D-02 0.142D+00 0.123D+00-0.518D+00
 Coeff:     -0.111D+01 0.280D+00 0.209D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.96D-06 MaxDP=1.89D-04 DE=-2.00D-07 OVMax= 9.00D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.83D-07    CP:  9.98D-01  1.07D+00  9.54D-01  1.11D+00  1.05D+00
                    CP:  2.21D+00  3.00D+00  3.00D+00  2.46D+00
 E= -2900.77683893725     Delta-E=       -0.000000217262 Rises=F Damp=F
 DIIS: error= 3.85D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.77683893725     IErMin=10 ErrMin= 3.85D-06
 ErrMax= 3.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-09 BMatP= 3.39D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.867D-03-0.119D-01-0.195D-02 0.792D-01 0.841D-01 0.359D-01
 Coeff-Com: -0.601D+00-0.409D+00 0.868D+00 0.955D+00
 Coeff:      0.867D-03-0.119D-01-0.195D-02 0.792D-01 0.841D-01 0.359D-01
 Coeff:     -0.601D+00-0.409D+00 0.868D+00 0.955D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=8.33D-07 MaxDP=8.03D-05 DE=-2.17D-07 OVMax= 3.76D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.88D-07    CP:  9.98D-01  1.07D+00  9.55D-01  1.12D+00  1.06D+00
                    CP:  2.36D+00  3.00D+00  3.00D+00  3.00D+00  1.63D+00
 E= -2900.77683896585     Delta-E=       -0.000000028594 Rises=F Damp=F
 DIIS: error= 9.44D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.77683896585     IErMin=11 ErrMin= 9.44D-07
 ErrMax= 9.44D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-10 BMatP= 7.43D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.139D-03-0.133D-02-0.807D-03-0.104D-02 0.499D-02 0.664D-01
 Coeff-Com:  0.248D-01-0.125D+00-0.933D-01 0.199D+00 0.926D+00
 Coeff:      0.139D-03-0.133D-02-0.807D-03-0.104D-02 0.499D-02 0.664D-01
 Coeff:      0.248D-01-0.125D+00-0.933D-01 0.199D+00 0.926D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.69D-07 MaxDP=1.41D-05 DE=-2.86D-08 OVMax= 5.80D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.19D-07    CP:  9.98D-01  1.07D+00  9.55D-01  1.12D+00  1.07D+00
                    CP:  2.38D+00  3.00D+00  3.00D+00  3.00D+00  1.73D+00
                    CP:  1.19D+00
 E= -2900.77683896722     Delta-E=       -0.000000001367 Rises=F Damp=F
 DIIS: error= 8.14D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.77683896722     IErMin=12 ErrMin= 8.14D-07
 ErrMax= 8.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-10 BMatP= 8.42D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.820D-04 0.134D-02-0.123D-04-0.116D-01-0.112D-01 0.163D-01
 Coeff-Com:  0.964D-01 0.218D-01-0.161D+00-0.792D-01 0.316D+00 0.812D+00
 Coeff:     -0.820D-04 0.134D-02-0.123D-04-0.116D-01-0.112D-01 0.163D-01
 Coeff:      0.964D-01 0.218D-01-0.161D+00-0.792D-01 0.316D+00 0.812D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.53D-08 MaxDP=5.04D-06 DE=-1.37D-09 OVMax= 1.37D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.05D-08    CP:  9.98D-01  1.07D+00  9.55D-01  1.12D+00  1.07D+00
                    CP:  2.39D+00  3.00D+00  3.00D+00  3.00D+00  1.76D+00
                    CP:  1.22D+00  1.15D+00
 E= -2900.77683896758     Delta-E=       -0.000000000367 Rises=F Damp=F
 DIIS: error= 7.78D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.77683896758     IErMin=13 ErrMin= 7.78D-07
 ErrMax= 7.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 3.31D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.592D-04 0.730D-03 0.149D-03-0.278D-02-0.478D-02-0.120D-01
 Coeff-Com:  0.195D-01 0.377D-01-0.196D-01-0.719D-01-0.153D+00 0.231D+00
 Coeff-Com:  0.975D+00
 Coeff:     -0.592D-04 0.730D-03 0.149D-03-0.278D-02-0.478D-02-0.120D-01
 Coeff:      0.195D-01 0.377D-01-0.196D-01-0.719D-01-0.153D+00 0.231D+00
 Coeff:      0.975D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=4.11D-08 MaxDP=3.58D-06 DE=-3.67D-10 OVMax= 1.30D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.46D-08    CP:  9.98D-01  1.07D+00  9.55D-01  1.12D+00  1.07D+00
                    CP:  2.39D+00  3.00D+00  3.00D+00  3.00D+00  1.77D+00
                    CP:  1.26D+00  1.24D+00  1.60D+00
 E= -2900.77683896796     Delta-E=       -0.000000000375 Rises=F Damp=F
 DIIS: error= 6.95D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.77683896796     IErMin=14 ErrMin= 6.95D-07
 ErrMax= 6.95D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 1.99D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.533D-04-0.921D-03 0.358D-04 0.821D-02 0.824D-02-0.147D-01
 Coeff-Com: -0.703D-01-0.141D-01 0.125D+00 0.512D-01-0.281D+00-0.612D+00
 Coeff-Com:  0.143D+00 0.166D+01
 Coeff:      0.533D-04-0.921D-03 0.358D-04 0.821D-02 0.824D-02-0.147D-01
 Coeff:     -0.703D-01-0.141D-01 0.125D+00 0.512D-01-0.281D+00-0.612D+00
 Coeff:      0.143D+00 0.166D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=6.51D-08 MaxDP=7.19D-06 DE=-3.75D-10 OVMax= 2.50D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.97D-08    CP:  9.98D-01  1.07D+00  9.55D-01  1.12D+00  1.07D+00
                    CP:  2.39D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
                    CP:  1.29D+00  1.44D+00  2.55D+00  2.36D+00
 E= -2900.77683896845     Delta-E=       -0.000000000491 Rises=F Damp=F
 DIIS: error= 5.17D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.77683896845     IErMin=15 ErrMin= 5.17D-07
 ErrMax= 5.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-11 BMatP= 1.46D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.866D-04-0.123D-02-0.898D-04 0.719D-02 0.942D-02 0.361D-02
 Coeff-Com: -0.577D-01-0.474D-01 0.898D-01 0.103D+00-0.464D-02-0.580D+00
 Coeff-Com: -0.927D+00 0.976D+00 0.143D+01
 Coeff:      0.866D-04-0.123D-02-0.898D-04 0.719D-02 0.942D-02 0.361D-02
 Coeff:     -0.577D-01-0.474D-01 0.898D-01 0.103D+00-0.464D-02-0.580D+00
 Coeff:     -0.927D+00 0.976D+00 0.143D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=8.64D-08 MaxDP=1.02D-05 DE=-4.91D-10 OVMax= 3.46D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.15D-08    CP:  9.98D-01  1.07D+00  9.55D-01  1.12D+00  1.07D+00
                    CP:  2.39D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
                    CP:  1.32D+00  1.62D+00  3.00D+00  3.00D+00  2.17D+00
 E= -2900.77683896900     Delta-E=       -0.000000000557 Rises=F Damp=F
 DIIS: error= 2.59D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.77683896900     IErMin=16 ErrMin= 2.59D-07
 ErrMax= 2.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-11 BMatP= 9.60D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-04 0.331D-03-0.714D-04-0.410D-02-0.379D-02 0.146D-01
 Coeff-Com:  0.382D-01-0.546D-02-0.740D-01-0.507D-02 0.239D+00 0.321D+00
 Coeff-Com: -0.462D+00-0.105D+01 0.490D+00 0.151D+01
 Coeff:     -0.129D-04 0.331D-03-0.714D-04-0.410D-02-0.379D-02 0.146D-01
 Coeff:      0.382D-01-0.546D-02-0.740D-01-0.507D-02 0.239D+00 0.321D+00
 Coeff:     -0.462D+00-0.105D+01 0.490D+00 0.151D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=8.70D-08 MaxDP=1.04D-05 DE=-5.57D-10 OVMax= 3.50D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.46D-08    CP:  9.98D-01  1.07D+00  9.55D-01  1.12D+00  1.07D+00
                    CP:  2.40D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  1.34D+00  1.78D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.36D+00
 E= -2900.77683896926     Delta-E=       -0.000000000253 Rises=F Damp=F
 DIIS: error= 8.41D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.77683896926     IErMin=17 ErrMin= 8.41D-08
 ErrMax= 8.41D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-12 BMatP= 3.65D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.188D-04 0.306D-03-0.426D-05-0.241D-02-0.257D-02 0.288D-02
 Coeff-Com:  0.206D-01 0.668D-02-0.350D-01-0.202D-01 0.639D-01 0.195D+00
 Coeff-Com:  0.490D-01-0.478D+00-0.117D+00 0.417D+00 0.900D+00
 Coeff:     -0.188D-04 0.306D-03-0.426D-05-0.241D-02-0.257D-02 0.288D-02
 Coeff:      0.206D-01 0.668D-02-0.350D-01-0.202D-01 0.639D-01 0.195D+00
 Coeff:      0.490D-01-0.478D+00-0.117D+00 0.417D+00 0.900D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.81D-08 MaxDP=2.07D-06 DE=-2.53D-10 OVMax= 6.77D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.23D-09    CP:  9.98D-01  1.07D+00  9.55D-01  1.12D+00  1.07D+00
                    CP:  2.40D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  1.35D+00  1.80D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.60D+00  1.35D+00
 E= -2900.77683896925     Delta-E=        0.000000000009 Rises=F Damp=F
 DIIS: error= 6.01D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2900.77683896926     IErMin=18 ErrMin= 6.01D-08
 ErrMax= 6.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-12 BMatP= 5.63D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-05-0.147D-04 0.138D-04 0.473D-03 0.416D-03-0.317D-02
 Coeff-Com: -0.494D-02 0.282D-02 0.112D-01-0.358D-02-0.473D-01-0.355D-01
 Coeff-Com:  0.132D+00 0.153D+00-0.149D+00-0.279D+00 0.173D+00 0.105D+01
 Coeff:     -0.102D-05-0.147D-04 0.138D-04 0.473D-03 0.416D-03-0.317D-02
 Coeff:     -0.494D-02 0.282D-02 0.112D-01-0.358D-02-0.473D-01-0.355D-01
 Coeff:      0.132D+00 0.153D+00-0.149D+00-0.279D+00 0.173D+00 0.105D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=8.11D-09 MaxDP=1.20D-06 DE= 9.09D-12 OVMax= 1.76D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.72D-09    CP:  9.98D-01  1.07D+00  9.55D-01  1.12D+00  1.07D+00
                    CP:  2.40D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  1.36D+00  1.80D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.66D+00  1.51D+00  1.45D+00
 E= -2900.77683896926     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 5.07D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2900.77683896926     IErMin=19 ErrMin= 5.07D-08
 ErrMax= 5.07D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-13 BMatP= 1.85D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.578D-05-0.103D-03 0.357D-05 0.931D-03 0.910D-03-0.177D-02
 Coeff-Com: -0.807D-02-0.134D-02 0.144D-01 0.564D-02-0.337D-01-0.742D-01
 Coeff-Com:  0.177D-01 0.205D+00-0.534D-02-0.216D+00-0.253D+00 0.303D+00
 Coeff-Com:  0.105D+01
 Coeff:      0.578D-05-0.103D-03 0.357D-05 0.931D-03 0.910D-03-0.177D-02
 Coeff:     -0.807D-02-0.134D-02 0.144D-01 0.564D-02-0.337D-01-0.742D-01
 Coeff:      0.177D-01 0.205D+00-0.534D-02-0.216D+00-0.253D+00 0.303D+00
 Coeff:      0.105D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.54D-09 MaxDP=1.02D-06 DE=-9.09D-12 OVMax= 6.91D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.00D-09    CP:  9.98D-01  1.07D+00  9.55D-01  1.12D+00  1.07D+00
                    CP:  2.40D+00  3.00D+00  3.00D+00  3.00D+00  1.82D+00
                    CP:  1.36D+00  1.80D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.68D+00  1.58D+00  1.73D+00  1.80D+00
 E= -2900.77683896926     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 4.18D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.77683896926     IErMin=20 ErrMin= 4.18D-08
 ErrMax= 4.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-13 BMatP= 8.94D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.145D-05-0.117D-04-0.302D-05-0.376D-04-0.205D-04 0.106D-02
 Coeff-Com:  0.708D-03-0.155D-02-0.226D-02 0.267D-02 0.152D-01 0.159D-02
 Coeff-Com: -0.568D-01-0.257D-01 0.616D-01 0.816D-01-0.118D+00-0.391D+00
 Coeff-Com:  0.162D+00 0.127D+01
 Coeff:      0.145D-05-0.117D-04-0.302D-05-0.376D-04-0.205D-04 0.106D-02
 Coeff:      0.708D-03-0.155D-02-0.226D-02 0.267D-02 0.152D-01 0.159D-02
 Coeff:     -0.568D-01-0.257D-01 0.616D-01 0.816D-01-0.118D+00-0.391D+00
 Coeff:      0.162D+00 0.127D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=4.44D-09 MaxDP=8.23D-07 DE=-3.64D-12 OVMax= 8.02D-07

 Error on total polarization charges =  0.01345
 SCF Done:  E(UBHandHLYP) =  -2900.77683897     A.U. after   20 cycles
            NFock= 20  Conv=0.44D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.896609072935D+03 PE=-1.084799732700D+04 EE= 3.064511302707D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Thu May 20 01:44:55 2021, MaxMem=  4294967296 cpu:      7868.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.84306012D+02


 **** Warning!!: The largest beta MO coefficient is  0.84250136D+02

 Leave Link  801 at Thu May 20 01:44:56 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Thu May 20 01:45:02 2021, MaxMem=  4294967296 cpu:        73.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu May 20 01:45:02 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     246
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu May 20 01:58:55 2021, MaxMem=  4294967296 cpu:      9643.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 850000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.30D+02 1.97D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 1.05D+01 4.93D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 2.42D-01 8.01D-02.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 2.77D-03 3.76D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 2.89D-05 4.55D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 2.69D-07 3.80D-05.
     98 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 2.24D-09 2.69D-06.
     33 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 1.95D-11 2.79D-07.
      3 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 1.69D-13 2.81D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 3.51D-15 2.46D-09.
      3 vectors produced by pass 10 Test12= 7.11D-14 1.00D-09 XBig12= 1.94D-15 2.87D-09.
      2 vectors produced by pass 11 Test12= 7.11D-14 1.00D-09 XBig12= 7.36D-16 1.67D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.49D-14
 Solved reduced A of dimension   754 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.22 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu May 20 03:06:08 2021, MaxMem=  4294967296 cpu:     49034.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     246
 Leave Link  701 at Thu May 20 03:06:42 2021, MaxMem=  4294967296 cpu:       413.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu May 20 03:06:42 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu May 20 03:15:57 2021, MaxMem=  4294967296 cpu:      6768.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.00791385D+00 1.73923079D-01-3.22697640D+00
 Polarizability= 1.97427738D+02 4.69292222D+00 1.63711420D+02
                 4.51430023D+00-6.68749423D+00 1.67516998D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000071095    0.000155912    0.000087269
      2        6           0.000097677    0.000069177   -0.000066269
      3        6          -0.000013088   -0.000002488    0.000013380
      4        1          -0.000007838    0.000000361    0.000018316
      5        1          -0.000003435   -0.000008273   -0.000012570
      6        1          -0.000022015    0.000035750   -0.000023453
      7        7          -0.000016160   -0.000330350   -0.000074705
      8        1           0.000019235    0.000043856   -0.000003380
      9        1           0.000024029    0.000058602    0.000031407
     10        1          -0.000004763    0.000001849    0.000012918
     11        8          -0.000129466   -0.000071403    0.000031916
     12        1          -0.000010381   -0.000073851    0.000029486
     13        8           0.000433930    0.000247540   -0.000119809
     14        1           0.000008971    0.000006899    0.000000947
     15        6          -0.000012073   -0.000033878   -0.000030482
     16        8          -0.000168473    0.000023910   -0.000101755
     17        1          -0.000079836    0.000007178   -0.000003850
     18        1          -0.000013491    0.000028480    0.000007083
     19        1           0.000009210    0.000027285   -0.000014706
     20        6          -0.000063359    0.000015452   -0.000058096
     21        1          -0.000119962   -0.000176338   -0.000159062
     22        7           0.000061692    0.000325178    0.000133167
     23        6          -0.000072358   -0.000087999   -0.000035876
     24        1          -0.000000552   -0.000018574    0.000046315
     25        8           0.000016764    0.000011646    0.000017238
     26        1           0.000014964    0.000024524   -0.000016853
     27        8          -0.000017153   -0.000048421   -0.000020786
     28        8           0.001522226    0.000377954    0.000553239
     29        1          -0.001090993    0.000215550    0.000424351
     30        1          -0.000359367   -0.000650966   -0.000872284
     31       29           0.000070186   -0.000108492    0.000113076
     32       17           0.000011736   -0.000041046    0.000044957
     33        1          -0.000008247   -0.000023924    0.000030585
     34        1          -0.000006516   -0.000001101    0.000018285
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001522226 RMS     0.000248213
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu May 20 03:15:57 2021, MaxMem=  4294967296 cpu:         7.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000913016 RMS     0.000150921
 Search for a local minimum.
 Step number   5 out of a maximum of  184
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15092D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.38D-04 DEPred=-2.19D-04 R= 1.09D+00
 TightC=F SS=  1.41D+00  RLast= 3.22D-01 DXNew= 1.4270D+00 9.6599D-01
 Trust test= 1.09D+00 RLast= 3.22D-01 DXMaxT set to 9.66D-01
 ITU=  1  0  1  1  0
     Eigenvalues ---   -0.00047   0.00045   0.00067   0.00114   0.00146
     Eigenvalues ---    0.00163   0.00208   0.00223   0.00244   0.00317
     Eigenvalues ---    0.00425   0.00534   0.00653   0.00838   0.01025
     Eigenvalues ---    0.01155   0.01288   0.01363   0.01540   0.01656
     Eigenvalues ---    0.01834   0.02032   0.02624   0.02977   0.03285
     Eigenvalues ---    0.03388   0.03645   0.03791   0.04196   0.04338
     Eigenvalues ---    0.04490   0.04684   0.04745   0.04809   0.04844
     Eigenvalues ---    0.04910   0.05228   0.05321   0.05734   0.06020
     Eigenvalues ---    0.06149   0.06461   0.06748   0.07111   0.07798
     Eigenvalues ---    0.08153   0.08521   0.09557   0.10241   0.11432
     Eigenvalues ---    0.12087   0.12955   0.13250   0.13610   0.14638
     Eigenvalues ---    0.15051   0.15614   0.16861   0.17180   0.17507
     Eigenvalues ---    0.17971   0.18865   0.20465   0.23286   0.24758
     Eigenvalues ---    0.24932   0.27976   0.29990   0.30629   0.32072
     Eigenvalues ---    0.34340   0.34883   0.35470   0.35741   0.35826
     Eigenvalues ---    0.36022   0.36246   0.36507   0.36611   0.37155
     Eigenvalues ---    0.39135   0.44271   0.47022   0.47477   0.47953
     Eigenvalues ---    0.48599   0.51477   0.54633   0.55875   0.56038
     Eigenvalues ---    0.57152   0.57521   0.58113   0.87204   0.89229
     Eigenvalues ---    1.02462
 Eigenvalue     1 is  -4.74D-04 should be greater than     0.000000 Eigenvector:
                          D56       D80       A50       D79       D57
   1                   -0.63083   0.54382  -0.43012  -0.17567   0.14999
                          D35       A51       D54       D55       D53
   1                    0.13060  -0.11135  -0.08736  -0.08591  -0.08511
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-7.05106188D-04 EMin=-4.74430252D-04
 Quintic linear search produced a step of -0.14202.
 Iteration  1 RMS(Cart)=  0.03491648 RMS(Int)=  0.04920101
 Iteration  2 RMS(Cart)=  0.03379049 RMS(Int)=  0.02771275
 Iteration  3 RMS(Cart)=  0.02271639 RMS(Int)=  0.01917383
 Iteration  4 RMS(Cart)=  0.01242249 RMS(Int)=  0.01788272
 Iteration  5 RMS(Cart)=  0.00062716 RMS(Int)=  0.01787848
 Iteration  6 RMS(Cart)=  0.00003349 RMS(Int)=  0.01787847
 Iteration  7 RMS(Cart)=  0.00000142 RMS(Int)=  0.01787847
 Iteration  8 RMS(Cart)=  0.00000024 RMS(Int)=  0.01787847
 ITry= 1 IFail=0 DXMaxC= 8.50D-01 DCOld= 1.00D+10 DXMaxT= 9.66D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86550  -0.00010  -0.00004  -0.00025   0.00034   2.86584
    R2        2.47971   0.00019   0.00004  -0.00050  -0.00046   2.47925
    R3        2.27312   0.00032   0.00025   0.00070   0.00387   2.27699
    R4        2.88596   0.00005   0.00000   0.00014   0.00014   2.88610
    R5        2.78125  -0.00030  -0.00032  -0.00013  -0.00485   2.77640
    R6        2.05182  -0.00003   0.00002  -0.00010  -0.00008   2.05175
    R7        2.04730  -0.00002  -0.00003  -0.00002  -0.00005   2.04724
    R8        2.04868  -0.00001   0.00000  -0.00005  -0.00005   2.04863
    R9        2.04714  -0.00001   0.00002  -0.00006  -0.00004   2.04710
   R10        1.90740   0.00003   0.00000   0.00002   0.00003   1.90743
   R11        1.90555   0.00001   0.00001   0.00007   0.00008   1.90563
   R12        3.87024  -0.00017  -0.00019  -0.00156  -0.00362   3.86662
   R13        1.80833   0.00003   0.00001   0.00008   0.00009   1.80842
   R14        3.71872  -0.00002   0.00251  -0.00868  -0.00520   3.71352
   R15        2.04744   0.00000  -0.00004   0.00009   0.00004   2.04748
   R16        2.04906  -0.00002   0.00001  -0.00012  -0.00010   2.04895
   R17        2.05107   0.00000   0.00000   0.00005   0.00005   2.05112
   R18        2.87696   0.00000  -0.00001   0.00027   0.00026   2.87722
   R19        2.28743   0.00014  -0.00006  -0.00003  -0.00009   2.28734
   R20        1.90365  -0.00001   0.00001  -0.00003  -0.00002   1.90363
   R21        2.86524  -0.00002  -0.00010   0.00022   0.00011   2.86535
   R22        2.46446   0.00006   0.00006   0.00014   0.00020   2.46466
   R23        1.92296   0.00011   0.00014   0.00322   0.00596   1.92893
   R24        3.67418  -0.00013  -0.00402   0.04109   0.03913   3.71332
   R25        2.77307  -0.00033   0.00008  -0.00077  -0.00068   2.77239
   R26        3.82871  -0.00017  -0.00028  -0.00402  -0.00726   3.82145
   R27        2.05511   0.00002  -0.00004   0.00009   0.00005   2.05516
   R28        1.80794  -0.00002  -0.00002   0.00008   0.00005   1.80799
   R29        4.43461  -0.00006   0.00075  -0.00951  -0.00876   4.42585
   R30        1.80264   0.00002  -0.00007   0.00005  -0.00003   1.80262
   R31        1.80313   0.00000   0.00010  -0.00011  -0.00001   1.80311
   R32        1.79895  -0.00041  -0.00011   0.00164   0.00153   1.80048
   R33        1.81025  -0.00018   0.00015   0.00163   0.00507   1.81532
   R34        4.38631  -0.00006   0.00008   0.00343   0.00352   4.38982
    A1        2.05329  -0.00008  -0.00003   0.00017   0.00033   2.05362
    A2        2.14130   0.00005   0.00009  -0.00040  -0.00081   2.14049
    A3        2.08817   0.00003  -0.00005   0.00023   0.00041   2.08858
    A4        1.91736   0.00008   0.00027  -0.00011   0.00218   1.91954
    A5        1.90510  -0.00010  -0.00051   0.00049  -0.00505   1.90006
    A6        1.88347   0.00002   0.00004  -0.00022   0.00079   1.88426
    A7        1.93853   0.00002   0.00034  -0.00004   0.00341   1.94193
    A8        1.90500  -0.00002  -0.00023   0.00012  -0.00121   1.90378
    A9        1.91356   0.00000   0.00008  -0.00024  -0.00018   1.91338
   A10        1.92934  -0.00001   0.00000   0.00001   0.00001   1.92936
   A11        1.90437   0.00001   0.00006  -0.00021  -0.00015   1.90422
   A12        1.93937   0.00007  -0.00001   0.00027   0.00026   1.93963
   A13        1.90392  -0.00001   0.00000  -0.00001  -0.00002   1.90390
   A14        1.90381  -0.00003   0.00000   0.00002   0.00002   1.90383
   A15        1.88213  -0.00003  -0.00005  -0.00008  -0.00013   1.88200
   A16        1.91348   0.00008   0.00016   0.00031  -0.00223   1.91125
   A17        1.91012  -0.00002   0.00032  -0.00016   0.00518   1.91531
   A18        2.04790  -0.00006  -0.00085  -0.00282  -0.00823   2.03967
   A19        1.85397  -0.00003  -0.00013  -0.00016  -0.00085   1.85312
   A20        1.83072   0.00001   0.00042   0.00100   0.00305   1.83376
   A21        1.89719   0.00001   0.00014   0.00209   0.00346   1.90065
   A22        1.97633   0.00010   0.00005   0.00028   0.00033   1.97666
   A23        2.53066  -0.00026  -0.00233  -0.00078  -0.01029   2.52037
   A24        1.89644   0.00001  -0.00003  -0.00025  -0.00029   1.89615
   A25        1.86406  -0.00001   0.00003   0.00020   0.00023   1.86429
   A26        1.90002   0.00001   0.00005  -0.00015  -0.00010   1.89992
   A27        1.90435   0.00002  -0.00008   0.00009   0.00001   1.90436
   A28        1.93890  -0.00003   0.00002   0.00003   0.00005   1.93894
   A29        1.95767   0.00000   0.00001   0.00009   0.00010   1.95777
   A30        2.11738  -0.00025   0.00005   0.00064   0.00070   2.11807
   A31        2.07804   0.00005   0.00002   0.00031   0.00033   2.07837
   A32        2.08706   0.00021  -0.00008  -0.00091  -0.00099   2.08607
   A33        2.77885  -0.00028   0.00289   0.03080   0.04797   2.82683
   A34        1.87059  -0.00003  -0.00010   0.00145  -0.00281   1.86778
   A35        1.92368   0.00023   0.00023   0.00146   0.00282   1.92650
   A36        1.91978   0.00008   0.00013   0.00308   0.01213   1.93192
   A37        1.91728   0.00005  -0.00016   0.00154   0.00359   1.92086
   A38        1.86409   0.00010   0.00077  -0.01042  -0.00192   1.86217
   A39        1.96519  -0.00041  -0.00083   0.00252  -0.01348   1.95171
   A40        1.99669   0.00025  -0.00013  -0.00069  -0.00081   1.99588
   A41        1.97306   0.00022   0.00013   0.00022   0.00036   1.97341
   A42        1.91269  -0.00011   0.00002  -0.00037  -0.00035   1.91234
   A43        1.87003  -0.00049  -0.00010   0.00002  -0.00008   1.86995
   A44        1.82156   0.00007   0.00009   0.00034   0.00043   1.82200
   A45        1.88057   0.00004  -0.00002   0.00055   0.00054   1.88111
   A46        1.97123   0.00009   0.00002  -0.00096  -0.00093   1.97029
   A47        2.22689  -0.00003  -0.00044  -0.00259  -0.00303   2.22386
   A48        1.97326   0.00001  -0.00032   0.00184   0.00152   1.97478
   A49        1.85819   0.00001  -0.00008   0.00045   0.00037   1.85856
   A50        2.40710   0.00030   0.00913  -0.44056  -0.47588   1.93122
   A51        1.76578   0.00026   0.00272  -0.11034  -0.14557   1.62020
   A52        1.87956  -0.00091  -0.00801  -0.02071  -0.17668   1.70288
   A53        2.51655  -0.00047  -0.00371   0.07143   0.09826   2.61481
   A54        1.61577  -0.00010  -0.00019   0.00666   0.00451   1.62028
   A55        1.70172  -0.00006   0.00021   0.00048   0.00751   1.70923
   A56        1.58603  -0.00003  -0.00024   0.01002   0.01087   1.59690
   A57        1.65877  -0.00003  -0.00009  -0.00002   0.00601   1.66478
   A58        1.60292   0.00003  -0.00002  -0.00068  -0.00105   1.60187
   A59        3.20180  -0.00013  -0.00043   0.01668   0.01538   3.21718
   A60        2.92049   0.00009  -0.00010  -0.00101  -0.01400   2.90649
    D1       -1.29351  -0.00005   0.00158   0.00300   0.00532  -1.28820
    D2        2.86020  -0.00006   0.00132   0.00281   0.00297   2.86317
    D3        0.78167  -0.00001   0.00148   0.00295   0.00556   0.78723
    D4        1.81646   0.00000   0.00182   0.00281   0.00274   1.81920
    D5       -0.31302  -0.00002   0.00155   0.00263   0.00040  -0.31262
    D6       -2.39155   0.00004   0.00172   0.00277   0.00299  -2.38856
    D7       -0.08481  -0.00002   0.00028  -0.00205  -0.00305  -0.08786
    D8        3.08741  -0.00006   0.00005  -0.00186  -0.00054   3.08688
    D9       -2.98286  -0.00009   0.00887   0.03560   0.04906  -2.93380
   D10        0.12650  -0.00004   0.00911   0.03541   0.04644   0.17294
   D11       -1.10961   0.00003   0.00015   0.00032   0.00201  -1.10760
   D12        3.07984   0.00005   0.00011   0.00047   0.00212   3.08196
   D13        1.00682   0.00004   0.00014   0.00053   0.00222   1.00904
   D14        0.99983  -0.00003  -0.00009   0.00083  -0.00065   0.99919
   D15       -1.09390  -0.00001  -0.00013   0.00098  -0.00054  -1.09444
   D16        3.11626  -0.00002  -0.00010   0.00104  -0.00044   3.11582
   D17        3.11167  -0.00003   0.00008   0.00058   0.00050   3.11218
   D18        1.01794  -0.00001   0.00004   0.00073   0.00061   1.01855
   D19       -1.05508  -0.00002   0.00007   0.00079   0.00071  -1.05437
   D20       -1.65529   0.00002   0.00093  -0.00225   0.00102  -1.65427
   D21        2.60092   0.00002   0.00082  -0.00214   0.00036   2.60128
   D22        0.42942   0.00006   0.00102  -0.00266  -0.00243   0.42699
   D23        2.51124  -0.00002   0.00072  -0.00241  -0.00053   2.51071
   D24        0.48427  -0.00003   0.00060  -0.00230  -0.00119   0.48308
   D25       -1.68724   0.00002   0.00080  -0.00281  -0.00398  -1.69121
   D26        0.40444  -0.00001   0.00073  -0.00237  -0.00109   0.40335
   D27       -1.62253  -0.00002   0.00061  -0.00227  -0.00175  -1.62428
   D28        2.48915   0.00003   0.00082  -0.00278  -0.00454   2.48462
   D29        3.01988  -0.00006  -0.00154  -0.00140   0.00409   3.02396
   D30        1.41072  -0.00007  -0.00151  -0.00162   0.00413   1.41485
   D31       -1.13524   0.00002  -0.00155  -0.00201  -0.00164  -1.13688
   D32       -2.74440   0.00001  -0.00151  -0.00224  -0.00160  -2.74600
   D33        0.84189   0.00000  -0.00144  -0.00080   0.00039   0.84228
   D34       -0.76727  -0.00001  -0.00140  -0.00103   0.00043  -0.76683
   D35       -3.06053   0.00001  -0.00934   0.16099   0.14221  -2.91832
   D36        3.13924  -0.00016  -0.00003   0.00249   0.00245  -3.14149
   D37        0.99229   0.00014   0.00010   0.00282   0.00292   0.99521
   D38       -1.10563   0.00001   0.00002   0.00223   0.00225  -1.10338
   D39        1.05163  -0.00016  -0.00004   0.00288   0.00284   1.05447
   D40       -1.09533   0.00014   0.00010   0.00322   0.00331  -1.09201
   D41        3.08994   0.00001   0.00001   0.00263   0.00264   3.09258
   D42       -1.08492  -0.00016   0.00004   0.00268   0.00273  -1.08219
   D43        3.05131   0.00013   0.00018   0.00302   0.00320   3.05451
   D44        0.95339   0.00001   0.00010   0.00243   0.00253   0.95592
   D45       -2.47861   0.00002   0.00016   0.00402   0.00418  -2.47443
   D46       -0.27693   0.00010   0.00016   0.00384   0.00400  -0.27293
   D47        1.71451  -0.00003   0.00014   0.00463   0.00477   1.71928
   D48        0.70397   0.00002   0.00016   0.00280   0.00296   0.70693
   D49        2.90564   0.00009   0.00016   0.00262   0.00278   2.90842
   D50       -1.38611  -0.00004   0.00014   0.00341   0.00355  -1.38255
   D51        3.12334   0.00000   0.00006  -0.00107  -0.00101   3.12233
   D52       -0.05830   0.00000   0.00006   0.00013   0.00019  -0.05811
   D53       -2.81951  -0.00011   0.01629  -0.11793  -0.08659  -2.90610
   D54        1.37367  -0.00040   0.01616  -0.12140  -0.09033   1.28333
   D55       -0.76256   0.00001   0.01679  -0.11892  -0.07489  -0.83746
   D56        3.02060  -0.00075  -0.01878  -0.59705  -0.48095   2.53965
   D57        0.70086   0.00022  -0.01973   0.20333   0.10776   0.80861
   D58       -1.45879  -0.00005  -0.00011   0.00224   0.00366  -1.45513
   D59        2.60871  -0.00015   0.00004   0.00295   0.00453   2.61324
   D60        0.65739  -0.00002  -0.00001   0.00230   0.00382   0.66121
   D61        0.59855   0.00008  -0.00019   0.00583   0.00411   0.60266
   D62       -1.61713  -0.00002  -0.00004   0.00654   0.00498  -1.61216
   D63        2.71473   0.00011  -0.00009   0.00589   0.00427   2.71900
   D64        2.67365  -0.00003   0.00014  -0.00463  -0.00450   2.66915
   D65        0.45796  -0.00013   0.00029  -0.00391  -0.00364   0.45433
   D66       -1.49336   0.00000   0.00024  -0.00457  -0.00434  -1.49770
   D67       -1.09102  -0.00004  -0.00034  -0.00583   0.00057  -1.09045
   D68        0.51337  -0.00001  -0.00038  -0.00562   0.00066   0.51404
   D69       -3.11539  -0.00009  -0.00072  -0.00338  -0.00128  -3.11667
   D70       -1.51099  -0.00007  -0.00076  -0.00317  -0.00119  -1.51219
   D71        1.06190   0.00002  -0.00053   0.00012   0.00351   1.06541
   D72        2.66630   0.00005  -0.00057   0.00032   0.00360   2.66989
   D73        0.76540   0.00005  -0.00208   0.00305  -0.00556   0.75984
   D74       -2.15508  -0.00004  -0.00198   0.00406   0.00843  -2.14665
   D75        2.46879  -0.00001  -0.00187   0.00376   0.00208   2.47086
   D76       -1.60420   0.00006  -0.00082   0.00300  -0.00436  -1.60856
   D77        1.75850  -0.00004  -0.00072   0.00401   0.00964   1.76814
   D78        0.09919   0.00000  -0.00062   0.00371   0.00328   0.10247
   D79       -0.17240  -0.00018   0.00328  -0.20393  -0.15925  -0.33165
   D80       -2.77271  -0.00002  -0.00460   0.53269   0.49902  -2.27369
         Item               Value     Threshold  Converged?
 Maximum Force            0.000913     0.000450     NO 
 RMS     Force            0.000151     0.000300     YES
 Maximum Displacement     0.849571     0.001800     NO 
 RMS     Displacement     0.088865     0.001200     NO 
 Predicted change in Energy=-4.729878D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu May 20 03:16:11 2021, MaxMem=  4294967296 cpu:       140.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.096616   -1.523201    0.267060
      2          6           0       -2.689410   -0.352445    1.027196
      3          6           0       -3.859631    0.239349    0.244325
      4          1           0       -3.518983    0.642563   -0.701737
      5          1           0       -4.310237    1.034770    0.826998
      6          1           0       -4.621767   -0.507385    0.057168
      7          7           0       -1.638209    0.648973    1.252379
      8          1           0       -3.051653   -0.721925    1.981707
      9          1           0       -1.225471    0.505595    2.162277
     10          1           0       -2.044977    1.571530    1.270620
     11          8           0       -2.777129   -2.644719    0.248473
     12          1           0       -3.561421   -2.619889    0.796258
     13          8           0       -1.057285   -1.446164   -0.337680
     14          1           0        4.202734   -0.400698   -1.683502
     15          6           0        3.871501   -0.819992   -0.740947
     16          8           0        1.052426   -0.299268    1.432009
     17          1           0        1.839012    0.988511   -1.729202
     18          1           0        3.497700   -1.821970   -0.919642
     19          1           0        4.744254   -0.875679   -0.098060
     20          6           0        2.229697   -0.400244    1.169469
     21          1           0        1.482024   -0.597040   -1.598519
     22          7           0        1.645232    0.257174   -1.064101
     23          6           0        2.785355    0.074386   -0.159090
     24          1           0        3.944759   -0.943340    1.761692
     25          8           0        3.039989   -0.887688    2.067731
     26          1           0        3.199124    1.056783    0.056407
     27          8           0        0.849934    2.598823    0.861005
     28          8           0        0.954777   -2.427678   -2.080189
     29          1           0        0.629830   -2.459253   -2.975281
     30          1           0        0.104687   -2.349674   -1.639662
     31         29           0       -0.062573    0.645062   -0.052992
     32         17           0       -1.070097    1.834758   -1.775149
     33          1           0        0.940580    2.819195    1.784668
     34          1           0        0.554450    3.392265    0.421036
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516536   0.000000
     3  C    2.493054   1.527260   0.000000
     4  H    2.766266   2.160426   1.083354   0.000000
     5  H    3.428828   2.142784   1.084088   1.765486   0.000000
     6  H    2.729895   2.167710   1.083278   1.764781   1.751551
     7  N    2.428854   1.469207   2.473597   2.712180   2.733042
     8  H    2.119942   1.085737   2.143681   3.046489   2.450175
     9  H    2.909769   2.041509   3.269285   3.671720   3.402759
    10  H    3.253792   2.043583   2.474057   2.631703   2.369876
    11  O    1.311963   2.422524   3.080531   3.501352   4.027871
    12  H    1.904844   2.440295   2.927251   3.590179   3.730710
    13  O    1.204929   2.392267   3.321570   3.248888   4.253610
    14  H    6.689284   7.406205   8.314319   7.853481   8.990765
    15  C    6.093358   6.811057   7.865327   7.533914   8.534602
    16  O    3.573735   3.764045   5.082224   5.132026   5.559122
    17  H    5.077689   5.468318   6.077054   5.466578   6.659547
    18  H    5.726595   6.650565   7.728788   7.440110   8.495621
    19  H    6.881141   7.536533   8.682589   8.423216   9.299965
    20  C    4.559864   4.921396   6.192324   6.134833   6.704273
    21  H    4.140631   4.935086   5.712172   5.229810   6.488160
    22  N    4.352373   4.851215   5.658252   5.191238   6.296707
    23  C    5.154370   5.618053   6.659264   6.353107   7.227872
    24  H    6.250471   6.700809   8.038014   8.018168   8.539996
    25  O    5.480055   5.847667   7.224941   7.282289   7.698122
    26  H    5.894536   6.132144   7.108413   6.773427   7.548827
    27  O    5.101569   4.611351   5.303529   5.035529   5.392104
    28  O    3.954574   5.219439   5.974523   5.598307   6.939788
    29  H    4.338487   5.610332   6.148461   5.657112   7.146312
    30  H    3.027273   4.348337   5.095906   4.792094   6.085263
    31  Cu   2.990172   3.010333   3.830229   3.516766   4.355330
    32  Cl   4.062049   3.906299   3.795406   2.927556   4.231980
    33  H    5.512177   4.879538   5.663064   5.550463   5.627822
    34  H    5.586919   4.991283   5.427358   5.041263   5.421048
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.415745   0.000000
     8  H    2.493018   2.099786   0.000000
     9  H    4.122189   1.009368   2.207793   0.000000
    10  H    3.526217   1.008417   2.603647   1.613338   0.000000
    11  O    2.829749   3.626758   2.603190   3.999346   4.399726
    12  H    2.476542   3.819981   2.295086   4.134165   4.482479
    13  O    3.707121   2.693578   3.143498   3.176072   3.559304
    14  H    8.995173   6.621014   8.134069   6.713925   7.186823
    15  C    8.536412   6.040540   7.439928   6.013736   6.691076
    16  O    5.842086   2.858487   4.162243   2.523868   3.622132
    17  H    6.868078   4.593058   6.372993   4.976733   4.942086
    18  H    8.282997   6.099246   7.247203   6.101158   6.858160
    19  H    9.374545   6.699559   8.070021   6.531053   7.345460
    20  C    6.941992   4.008545   5.353117   3.707344   4.708606
    21  H    6.324999   4.406362   5.778221   4.763394   5.037300
    22  N    6.412260   4.037397   5.682984   4.325756   4.560274
    23  C    7.433081   4.678709   6.267997   4.654182   5.255248
    24  H    8.745332   5.827898   7.003372   5.384344   6.514804
    25  O    7.930290   4.991159   6.094504   4.488243   5.704386
    26  H    7.975773   4.999645   6.778111   4.931079   5.407391
    27  O    6.343043   3.185270   5.244589   3.222144   3.098972
    28  O    6.273250   5.224498   5.954836   5.599651   6.018315
    29  H    6.370620   5.716484   6.414308   6.215060   6.436574
    30  H    5.349077   4.515914   5.072116   4.937269   5.335414
    31  Cu   4.703884   2.046128   3.865651   2.505833   2.557386
    32  Cl   4.632211   3.300721   4.957535   4.158622   3.208798
    33  H    6.707466   3.412235   5.340063   3.191725   3.276349
    34  H    6.490986   3.608952   5.689132   3.812204   3.285405
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.956974   0.000000
    13  O    2.176689   2.989004   0.000000
    14  H    7.581995   8.447256   5.529199   0.000000
    15  C    6.965118   7.800703   4.984742   1.083482   0.000000
    16  O    4.644070   5.203561   2.982960   4.431832   3.597232
    17  H    6.198413   6.968729   4.031441   2.742111   2.894537
    18  H    6.435440   7.308364   4.607363   1.760843   1.084260
    19  H    7.734390   8.533833   5.834443   1.741401   1.085404
    20  C    5.563650   6.213144   3.764266   3.468763   2.553703
    21  H    5.073929   5.938284   2.959530   2.729108   2.548478
    22  N    5.449873   6.232790   3.276072   2.712428   2.494191
    23  C    6.204907   6.960846   4.136406   2.135064   1.522558
    24  H    7.097063   7.751492   5.447995   3.497195   2.506747
    25  O    6.343163   6.942318   4.783885   3.957383   2.929960
    26  H    7.032326   7.731123   4.953490   2.481686   2.147125
    27  O    6.405116   6.833681   4.629930   5.168453   4.835743
    28  O    4.404191   5.357886   2.836918   3.849056   3.589639
    29  H    4.694077   5.640646   3.290843   4.321110   4.264723
    30  H    3.457885   4.409883   1.965112   4.538108   4.163713
    31  Cu   4.275787   4.860357   2.333179   4.684551   4.254010
    32  Cl   5.203337   5.715129   3.582028   5.727863   5.704092
    33  H    6.784955   7.129418   5.166150   5.747830   5.311563
    34  H    6.897417   7.295696   5.155941   5.667947   5.485995
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.502905   0.000000
    18  H    3.718635   3.362356   0.000000
    19  H    4.037692   3.817887   1.767586   0.000000
    20  C    1.210409   3.237834   2.827282   2.855813   0.000000
    21  H    3.075276   1.630488   2.454440   3.601549   2.873934
    22  N    2.625187   1.007356   2.788430   3.438099   2.400548
    23  C    2.382070   2.048522   2.163802   2.177988   1.516278
    24  H    2.981462   4.511381   2.856817   2.025449   1.893970
    25  O    2.168130   4.402178   3.163349   2.755960   1.304243
    26  H    2.887813   2.245654   3.054347   2.479052   2.074036
    27  O    2.960739   3.206330   5.452043   5.306383   3.315614
    28  O    4.107943   3.546183   2.860106   4.549469   4.036853
    29  H    4.926289   3.860300   3.585590   5.264465   4.896738
    30  H    3.812812   3.762895   3.508481   5.106347   4.025812
    31  Cu   2.083317   2.558058   4.417337   5.041852   2.800282
    32  Cl   4.398298   3.030043   5.913402   6.630669   4.955265
    33  H    3.140332   4.062741   5.949165   5.627139   3.522084
    34  H    3.859723   3.471549   6.135827   6.003271   4.213043
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.020745   0.000000
    23  C    2.054614   1.467085   0.000000
    24  H    4.180431   3.835904   2.463612   0.000000
    25  O    3.994135   3.614474   2.439089   0.956748   0.000000
    26  H    2.902126   2.075931   1.087542   2.732116   2.802091
    27  O    4.081952   3.133983   3.340544   4.789164   4.290488
    28  O    1.965002   2.952557   3.647186   5.089529   4.891310
    29  H    2.467701   3.473129   4.358503   5.977095   5.806087
    30  H    2.229457   3.082240   3.905655   5.319130   4.949562
    31  Cu   2.513414   2.022226   2.906480   4.677051   4.058655
    32  Cl   3.529612   3.219841   4.535975   6.736160   6.250780
    33  H    4.838364   3.895634   3.836061   4.814798   4.269499
    34  H    4.566568   3.636514   4.040025   5.664717   5.216082
                   26         27         28         29         30
    26  H    0.000000
    27  O    2.923005   0.000000
    28  O    4.663003   5.824717   0.000000
    29  H    5.306120   6.352139   0.952773   0.000000
    30  H    4.904705   5.594314   0.960626   1.439326   0.000000
    31  Cu   3.289399   2.342059   3.819196   4.319255   3.393220
    32  Cl   4.710211   3.349571   4.728797   4.771646   4.348326
    33  H    3.345744   0.953904   6.516670   7.114470   6.256353
    34  H    3.547073   0.954167   6.347292   6.766159   6.117076
                   31         32         33         34
    31  Cu   0.000000
    32  Cl   2.322995   0.000000
    33  H    3.018305   4.205263   0.000000
    34  H    2.855266   3.144552   1.528724   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.35D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.091696    1.519084   -0.290109
      2          6           0       -2.690468    0.349140   -1.046804
      3          6           0       -3.865612   -0.232442   -0.263653
      4          1           0       -3.529019   -0.634165    0.684492
      5          1           0       -4.320169   -1.027266   -0.844067
      6          1           0       -4.623422    0.519690   -0.080589
      7          7           0       -1.645112   -0.659599   -1.266448
      8          1           0       -3.048850    0.717232   -2.003306
      9          1           0       -1.230000   -0.522222   -2.176192
     10          1           0       -2.057547   -1.579688   -1.281880
     11          8           0       -2.765290    2.644847   -0.276895
     12          1           0       -3.548819    2.622787   -0.825889
     13          8           0       -1.053856    1.437919    0.316649
     14          1           0        4.197378    0.365084    1.675178
     15          6           0        3.870294    0.782842    0.730494
     16          8           0        1.051627    0.271314   -1.445174
     17          1           0        1.825038   -1.009312    1.722187
     18          1           0        3.502403    1.787781    0.904779
     19          1           0        4.744430    0.830701    0.088857
     20          6           0        2.229067    0.366010   -1.181056
     21          1           0        1.478078    0.577907    1.584918
     22          7           0        1.636878   -0.279317    1.054005
     23          6           0        2.779596   -0.107006    0.150211
     24          1           0        3.948427    0.896252   -1.772467
     25          8           0        3.043833    0.845032   -2.079802
     26          1           0        3.187635   -1.092750   -0.060881
     27          8           0        0.830279   -2.623285   -0.863562
     28          8           0        0.961371    2.413580    2.058788
     29          1           0        0.635154    2.450554    2.953211
     30          1           0        0.111540    2.339160    1.617143
     31         29           0       -0.071629   -0.660476    0.041524
     32         17           0       -1.089320   -1.837390    1.766482
     33          1           0        0.921079   -2.847711   -1.786232
     34          1           0        0.529171   -3.413214   -0.421090
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4990662      0.3018113      0.2698918
 Leave Link  202 at Thu May 20 03:16:11 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1991.8239754146 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2511
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.86D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     175
 GePol: Fraction of low-weight points (<1% of avg)   =       6.97%
 GePol: Cavity surface area                          =    331.324 Ang**2
 GePol: Cavity volume                                =    357.609 Ang**3
 Leave Link  301 at Thu May 20 03:16:11 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  1.08D-05  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   534   534   534   534   534 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Thu May 20 03:16:16 2021, MaxMem=  4294967296 cpu:        52.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu May 20 03:16:16 2021, MaxMem=  4294967296 cpu:         6.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-12741.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994    0.001080   -0.000221    0.003355 Ang=   0.40 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.38681916540    
 Leave Link  401 at Thu May 20 03:16:31 2021, MaxMem=  4294967296 cpu:       177.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 850000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    18915363.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.33D-15 for    465.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.12D-15 for   2287   1405.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.33D-15 for   2487.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.64D-12 for   2047   2043.
 E= -2900.71284227619    
 DIIS: error= 1.05D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.71284227619     IErMin= 1 ErrMin= 1.05D-02
 ErrMax= 1.05D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-01 BMatP= 2.17D-01
 IDIUse=3 WtCom= 8.95D-01 WtEn= 1.05D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=4.42D-03 MaxDP=5.56D-01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.23D-03    CP:  9.24D-01
 E= -2899.53353956147     Delta-E=        1.179302714719 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.78D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2900.71284227619     IErMin= 1 ErrMin= 1.05D-02
 ErrMax= 7.78D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.35D+01 BMatP= 2.17D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.988D+00 0.120D-01
 Coeff:      0.988D+00 0.120D-01
 Gap=     0.510 Goal=   None    Shift=    0.000
 Gap=     0.397 Goal=   None    Shift=    0.000
 RMSDP=1.31D-02 MaxDP=2.34D+00 DE= 1.18D+00 OVMax= 1.89D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.46D-03    CP:  1.02D+00  7.57D-02
 E= -2900.77104581905     Delta-E=       -1.237506257582 Rises=F Damp=F
 DIIS: error= 2.37D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.77104581905     IErMin= 3 ErrMin= 2.37D-03
 ErrMax= 2.37D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.67D-02 BMatP= 2.17D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-01 0.184D-01 0.992D+00
 Coeff:     -0.107D-01 0.184D-01 0.992D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=2.97D-04 MaxDP=3.47D-02 DE=-1.24D+00 OVMax= 2.24D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.78D-04    CP:  1.01D+00  9.17D-02  1.01D+00
 E= -2900.77319439734     Delta-E=       -0.002148578287 Rises=F Damp=F
 DIIS: error= 1.75D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.77319439734     IErMin= 4 ErrMin= 1.75D-03
 ErrMax= 1.75D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.01D-03 BMatP= 1.67D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.568D-01 0.587D-02 0.456D+00 0.595D+00
 Coeff:     -0.568D-01 0.587D-02 0.456D+00 0.595D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=1.36D-04 MaxDP=1.68D-02 DE=-2.15D-03 OVMax= 1.09D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.04D-04    CP:  1.02D+00  9.02D-02  1.04D+00  7.38D-01
 E= -2900.77449133186     Delta-E=       -0.001296934522 Rises=F Damp=F
 DIIS: error= 3.99D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.77449133186     IErMin= 5 ErrMin= 3.99D-04
 ErrMax= 3.99D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.24D-04 BMatP= 8.01D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-01-0.164D-02 0.595D-01 0.197D+00 0.758D+00
 Coeff:     -0.130D-01-0.164D-02 0.595D-01 0.197D+00 0.758D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=2.45D-05 MaxDP=1.53D-03 DE=-1.30D-03 OVMax= 2.39D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.20D-05    CP:  1.02D+00  8.89D-02  1.04D+00  7.65D-01  9.73D-01
 E= -2900.77455704568     Delta-E=       -0.000065713821 Rises=F Damp=F
 DIIS: error= 9.41D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.77455704568     IErMin= 6 ErrMin= 9.41D-05
 ErrMax= 9.41D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.02D-05 BMatP= 4.24D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.344D-03-0.373D-03-0.215D-01 0.378D-02 0.152D+00 0.866D+00
 Coeff:      0.344D-03-0.373D-03-0.215D-01 0.378D-02 0.152D+00 0.866D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.10D-05 MaxDP=9.52D-04 DE=-6.57D-05 OVMax= 1.07D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.98D-06    CP:  1.02D+00  8.91D-02  1.04D+00  7.71D-01  1.01D+00
                    CP:  1.23D+00
 E= -2900.77456157722     Delta-E=       -0.000004531537 Rises=F Damp=F
 DIIS: error= 4.25D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.77456157722     IErMin= 7 ErrMin= 4.25D-05
 ErrMax= 4.25D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.51D-06 BMatP= 2.02D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.159D-02 0.571D-05-0.173D-01-0.197D-01-0.766D-02 0.395D+00
 Coeff-Com:  0.648D+00
 Coeff:      0.159D-02 0.571D-05-0.173D-01-0.197D-01-0.766D-02 0.395D+00
 Coeff:      0.648D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=4.50D-06 MaxDP=8.33D-04 DE=-4.53D-06 OVMax= 3.21D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.45D-06    CP:  1.02D+00  8.90D-02  1.04D+00  7.72D-01  1.02D+00
                    CP:  1.29D+00  8.40D-01
 E= -2900.77456302724     Delta-E=       -0.000001450019 Rises=F Damp=F
 DIIS: error= 3.90D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.77456302724     IErMin= 8 ErrMin= 3.90D-05
 ErrMax= 3.90D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.86D-07 BMatP= 5.51D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.636D-03 0.132D-04-0.501D-02-0.821D-02-0.140D-01 0.584D-01
 Coeff-Com:  0.248D+00 0.720D+00
 Coeff:      0.636D-03 0.132D-04-0.501D-02-0.821D-02-0.140D-01 0.584D-01
 Coeff:      0.248D+00 0.720D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.36D-06 MaxDP=1.03D-04 DE=-1.45D-06 OVMax= 2.94D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.11D-06    CP:  1.02D+00  8.90D-02  1.04D+00  7.72D-01  1.02D+00
                    CP:  1.30D+00  9.11D-01  1.07D+00
 E= -2900.77456343436     Delta-E=       -0.000000407122 Rises=F Damp=F
 DIIS: error= 3.53D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.77456343436     IErMin= 9 ErrMin= 3.53D-05
 ErrMax= 3.53D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.70D-07 BMatP= 6.86D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.177D-03-0.833D-05 0.244D-02 0.195D-02-0.274D-02-0.708D-01
 Coeff-Com: -0.683D-01 0.226D+00 0.912D+00
 Coeff:     -0.177D-03-0.833D-05 0.244D-02 0.195D-02-0.274D-02-0.708D-01
 Coeff:     -0.683D-01 0.226D+00 0.912D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.12D-06 MaxDP=8.11D-05 DE=-4.07D-07 OVMax= 3.74D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.50D-07    CP:  1.02D+00  8.90D-02  1.04D+00  7.72D-01  1.02D+00
                    CP:  1.32D+00  9.38D-01  1.21D+00  1.32D+00
 E= -2900.77456380306     Delta-E=       -0.000000368694 Rises=F Damp=F
 DIIS: error= 3.19D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.77456380306     IErMin=10 ErrMin= 3.19D-05
 ErrMax= 3.19D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.79D-07 BMatP= 2.70D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.225D-03-0.393D-05 0.191D-02 0.259D-02 0.926D-03-0.293D-02
 Coeff-Com: -0.951D-01-0.368D+00-0.514D-01 0.151D+01
 Coeff:     -0.225D-03-0.393D-05 0.191D-02 0.259D-02 0.926D-03-0.293D-02
 Coeff:     -0.951D-01-0.368D+00-0.514D-01 0.151D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.62D-06 MaxDP=1.30D-04 DE=-3.69D-07 OVMax= 6.13D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.78D-07    CP:  1.02D+00  8.90D-02  1.04D+00  7.72D-01  1.02D+00
                    CP:  1.33D+00  9.91D-01  1.35D+00  1.96D+00  2.12D+00
 E= -2900.77456428222     Delta-E=       -0.000000479163 Rises=F Damp=F
 DIIS: error= 2.48D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.77456428222     IErMin=11 ErrMin= 2.48D-05
 ErrMax= 2.48D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-07 BMatP= 1.79D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.202D-04 0.969D-05-0.929D-03 0.695D-03 0.735D-02 0.491D-01
 Coeff-Com:  0.333D-02-0.380D+00-0.916D+00 0.856D+00 0.138D+01
 Coeff:     -0.202D-04 0.969D-05-0.929D-03 0.695D-03 0.735D-02 0.491D-01
 Coeff:      0.333D-02-0.380D+00-0.916D+00 0.856D+00 0.138D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=2.14D-06 MaxDP=1.90D-04 DE=-4.79D-07 OVMax= 9.04D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.45D-07    CP:  1.02D+00  8.90D-02  1.04D+00  7.71D-01  1.02D+00
                    CP:  1.34D+00  9.96D-01  1.50D+00  2.98D+00  3.00D+00
                    CP:  1.86D+00
 E= -2900.77456477882     Delta-E=       -0.000000496599 Rises=F Damp=F
 DIIS: error= 1.47D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.77456477882     IErMin=12 ErrMin= 1.47D-05
 ErrMax= 1.47D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.01D-08 BMatP= 1.23D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.206D-03 0.116D-04-0.256D-02-0.193D-02 0.561D-02 0.385D-01
 Coeff-Com:  0.843D-01 0.283D-01-0.597D+00-0.485D+00 0.579D+00 0.135D+01
 Coeff:      0.206D-03 0.116D-04-0.256D-02-0.193D-02 0.561D-02 0.385D-01
 Coeff:      0.843D-01 0.283D-01-0.597D+00-0.485D+00 0.579D+00 0.135D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=2.34D-06 MaxDP=2.08D-04 DE=-4.97D-07 OVMax= 9.98D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.37D-06    CP:  1.02D+00  8.90D-02  1.04D+00  7.71D-01  1.02D+00
                    CP:  1.34D+00  1.03D+00  1.61D+00  3.00D+00  3.00D+00
                    CP:  2.92D+00  2.70D+00
 E= -2900.77456503959     Delta-E=       -0.000000260777 Rises=F Damp=F
 DIIS: error= 3.80D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.77456503959     IErMin=13 ErrMin= 3.80D-06
 ErrMax= 3.80D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.64D-09 BMatP= 5.01D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.658D-04-0.488D-07-0.577D-03-0.755D-03 0.240D-03 0.242D-02
 Coeff-Com:  0.204D-01 0.595D-01 0.544D-02-0.191D+00-0.195D+00 0.322D+00
 Coeff-Com:  0.977D+00
 Coeff:      0.658D-04-0.488D-07-0.577D-03-0.755D-03 0.240D-03 0.242D-02
 Coeff:      0.204D-01 0.595D-01 0.544D-02-0.191D+00-0.195D+00 0.322D+00
 Coeff:      0.977D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=6.68D-07 MaxDP=5.34D-05 DE=-2.61D-07 OVMax= 2.60D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.81D-07    CP:  1.02D+00  8.90D-02  1.04D+00  7.71D-01  1.02D+00
                    CP:  1.34D+00  1.03D+00  1.62D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.20D+00
 E= -2900.77456505937     Delta-E=       -0.000000019780 Rises=F Damp=F
 DIIS: error= 9.58D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.77456505937     IErMin=14 ErrMin= 9.58D-07
 ErrMax= 9.58D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.19D-09 BMatP= 7.64D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.189D-04-0.198D-06 0.299D-03 0.122D-03-0.924D-03-0.537D-02
 Coeff-Com: -0.116D-01-0.386D-03 0.110D+00 0.952D-01-0.208D+00-0.191D+00
 Coeff-Com:  0.325D+00 0.886D+00
 Coeff:     -0.189D-04-0.198D-06 0.299D-03 0.122D-03-0.924D-03-0.537D-02
 Coeff:     -0.116D-01-0.386D-03 0.110D+00 0.952D-01-0.208D+00-0.191D+00
 Coeff:      0.325D+00 0.886D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=2.64D-07 MaxDP=2.67D-05 DE=-1.98D-08 OVMax= 6.50D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.64D-07    CP:  1.02D+00  8.90D-02  1.04D+00  7.72D-01  1.02D+00
                    CP:  1.34D+00  1.02D+00  1.63D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.24D+00  1.47D+00
 E= -2900.77456506180     Delta-E=       -0.000000002427 Rises=F Damp=F
 DIIS: error= 8.28D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.77456506180     IErMin=15 ErrMin= 8.28D-07
 ErrMax= 8.28D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.80D-10 BMatP= 2.19D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.271D-04 0.866D-06 0.302D-03 0.284D-03-0.326D-03-0.446D-02
 Coeff-Com: -0.112D-01-0.102D-01 0.599D-01 0.977D-01-0.780D-01-0.169D+00
 Coeff-Com: -0.630D-01 0.431D+00 0.746D+00
 Coeff:     -0.271D-04 0.866D-06 0.302D-03 0.284D-03-0.326D-03-0.446D-02
 Coeff:     -0.112D-01-0.102D-01 0.599D-01 0.977D-01-0.780D-01-0.169D+00
 Coeff:     -0.630D-01 0.431D+00 0.746D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.26D-07 MaxDP=1.08D-05 DE=-2.43D-09 OVMax= 1.98D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.91D-08    CP:  1.02D+00  8.90D-02  1.04D+00  7.72D-01  1.02D+00
                    CP:  1.34D+00  1.02D+00  1.63D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.24D+00  1.69D+00  1.32D+00
 E= -2900.77456506229     Delta-E=       -0.000000000493 Rises=F Damp=F
 DIIS: error= 7.38D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.77456506229     IErMin=16 ErrMin= 7.38D-07
 ErrMax= 7.38D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.99D-10 BMatP= 8.80D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.437D-05 0.376D-06 0.313D-04 0.688D-04 0.113D-03-0.433D-03
 Coeff-Com: -0.127D-02-0.333D-02-0.293D-02 0.161D-01 0.943D-02-0.134D-01
 Coeff-Com: -0.729D-01-0.480D-01 0.193D+00 0.924D+00
 Coeff:     -0.437D-05 0.376D-06 0.313D-04 0.688D-04 0.113D-03-0.433D-03
 Coeff:     -0.127D-02-0.333D-02-0.293D-02 0.161D-01 0.943D-02-0.134D-01
 Coeff:     -0.729D-01-0.480D-01 0.193D+00 0.924D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=5.82D-08 MaxDP=7.92D-06 DE=-4.93D-10 OVMax= 1.14D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.93D-08    CP:  1.02D+00  8.90D-02  1.04D+00  7.72D-01  1.02D+00
                    CP:  1.34D+00  1.02D+00  1.62D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.25D+00  1.77D+00  1.47D+00
                    CP:  1.23D+00
 E= -2900.77456506259     Delta-E=       -0.000000000292 Rises=F Damp=F
 DIIS: error= 6.67D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.77456506259     IErMin=17 ErrMin= 6.67D-07
 ErrMax= 6.67D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.31D-10 BMatP= 1.99D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.851D-05-0.423D-06-0.949D-04-0.873D-04 0.938D-04 0.157D-02
 Coeff-Com:  0.341D-02 0.147D-02-0.212D-01-0.257D-01 0.264D-01 0.511D-01
 Coeff-Com:  0.112D-01-0.147D+00-0.198D+00 0.185D+00 0.111D+01
 Coeff:      0.851D-05-0.423D-06-0.949D-04-0.873D-04 0.938D-04 0.157D-02
 Coeff:      0.341D-02 0.147D-02-0.212D-01-0.257D-01 0.264D-01 0.511D-01
 Coeff:      0.112D-01-0.147D+00-0.198D+00 0.185D+00 0.111D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=3.87D-08 MaxDP=3.12D-06 DE=-2.92D-10 OVMax= 1.04D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.09D-08    CP:  1.02D+00  8.90D-02  1.04D+00  7.72D-01  1.02D+00
                    CP:  1.34D+00  1.02D+00  1.62D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.25D+00  1.80D+00  1.55D+00
                    CP:  1.44D+00  1.76D+00
 E= -2900.77456506295     Delta-E=       -0.000000000360 Rises=F Damp=F
 DIIS: error= 5.95D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.77456506295     IErMin=18 ErrMin= 5.95D-07
 ErrMax= 5.95D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.67D-11 BMatP= 1.31D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.302D-05-0.364D-06-0.190D-04-0.588D-04-0.123D-03 0.276D-03
 Coeff-Com:  0.930D-03 0.382D-02 0.480D-02-0.169D-01-0.823D-02 0.986D-02
 Coeff-Com:  0.659D-01 0.504D-01-0.140D+00-0.903D+00-0.199D+00 0.213D+01
 Coeff:      0.302D-05-0.364D-06-0.190D-04-0.588D-04-0.123D-03 0.276D-03
 Coeff:      0.930D-03 0.382D-02 0.480D-02-0.169D-01-0.823D-02 0.986D-02
 Coeff:      0.659D-01 0.504D-01-0.140D+00-0.903D+00-0.199D+00 0.213D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=7.60D-08 MaxDP=7.24D-06 DE=-3.60D-10 OVMax= 2.28D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.58D-08    CP:  1.02D+00  8.91D-02  1.04D+00  7.72D-01  1.02D+00
                    CP:  1.34D+00  1.02D+00  1.62D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.25D+00  1.85D+00  1.65D+00
                    CP:  1.81D+00  3.00D+00  2.91D+00
 E= -2900.77456506340     Delta-E=       -0.000000000456 Rises=F Damp=F
 DIIS: error= 4.25D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.77456506340     IErMin=19 ErrMin= 4.25D-07
 ErrMax= 4.25D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.64D-11 BMatP= 9.67D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.761D-05 0.374D-06 0.926D-04 0.644D-04-0.153D-03-0.176D-02
 Coeff-Com: -0.314D-02 0.237D-02 0.275D-01 0.130D-01-0.338D-01-0.467D-01
 Coeff-Com:  0.285D-01 0.184D+00 0.138D+00-0.779D+00-0.141D+01 0.134D+01
 Coeff-Com:  0.154D+01
 Coeff:     -0.761D-05 0.374D-06 0.926D-04 0.644D-04-0.153D-03-0.176D-02
 Coeff:     -0.314D-02 0.237D-02 0.275D-01 0.130D-01-0.338D-01-0.467D-01
 Coeff:      0.285D-01 0.184D+00 0.138D+00-0.779D+00-0.141D+01 0.134D+01
 Coeff:      0.154D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.09D-07 MaxDP=1.07D-05 DE=-4.56D-10 OVMax= 3.34D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.56D-08    CP:  1.02D+00  8.91D-02  1.04D+00  7.72D-01  1.02D+00
                    CP:  1.34D+00  1.02D+00  1.62D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.26D+00  1.92D+00  1.79D+00
                    CP:  2.31D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2900.77456506381     Delta-E=       -0.000000000406 Rises=F Damp=F
 DIIS: error= 1.72D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.77456506381     IErMin=20 ErrMin= 1.72D-07
 ErrMax= 1.72D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D-11 BMatP= 5.64D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-05 0.991D-07 0.852D-05 0.248D-04 0.400D-04-0.232D-03
 Coeff-Com: -0.506D-03-0.116D-02 0.128D-03 0.722D-02-0.992D-03-0.540D-02
 Coeff-Com: -0.176D-01-0.786D-02 0.473D-01 0.246D+00 0.213D-01-0.658D+00
 Coeff-Com:  0.767D-01 0.129D+01
 Coeff:     -0.105D-05 0.991D-07 0.852D-05 0.248D-04 0.400D-04-0.232D-03
 Coeff:     -0.506D-03-0.116D-02 0.128D-03 0.722D-02-0.992D-03-0.540D-02
 Coeff:     -0.176D-01-0.786D-02 0.473D-01 0.246D+00 0.213D-01-0.658D+00
 Coeff:      0.767D-01 0.129D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=4.49D-08 MaxDP=4.40D-06 DE=-4.06D-10 OVMax= 1.36D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.77456506381     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 6.91D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.77456506381     IErMin=20 ErrMin= 6.91D-08
 ErrMax= 6.91D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.62D-12 BMatP= 1.25D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.177D-05-0.219D-04-0.140D-04 0.313D-04 0.484D-03 0.718D-03
 Coeff-Com: -0.131D-02-0.778D-02-0.479D-03 0.874D-02 0.103D-01-0.119D-01
 Coeff-Com: -0.479D-01-0.224D-01 0.262D+00 0.383D+00-0.499D+00-0.410D+00
 Coeff-Com:  0.231D+00 0.110D+01
 Coeff:      0.177D-05-0.219D-04-0.140D-04 0.313D-04 0.484D-03 0.718D-03
 Coeff:     -0.131D-02-0.778D-02-0.479D-03 0.874D-02 0.103D-01-0.119D-01
 Coeff:     -0.479D-01-0.224D-01 0.262D+00 0.383D+00-0.499D+00-0.410D+00
 Coeff:      0.231D+00 0.110D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.83D-08 MaxDP=1.78D-06 DE=-5.46D-12 OVMax= 4.49D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.83D-08    CP:  1.00D+00
 E= -2900.77456506379     Delta-E=        0.000000000023 Rises=F Damp=F
 DIIS: error= 3.22D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.77456506381     IErMin=20 ErrMin= 3.22D-08
 ErrMax= 3.22D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.24D-12 BMatP= 3.62D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.194D-05-0.493D-05-0.441D-05 0.125D-03 0.150D-03-0.222D-03
 Coeff-Com: -0.135D-02-0.826D-03 0.165D-02 0.223D-02 0.143D-02-0.660D-02
 Coeff-Com: -0.144D-01-0.423D-02 0.862D-01 0.638D-01-0.134D+00-0.330D+00
 Coeff-Com:  0.354D+00 0.981D+00
 Coeff:     -0.194D-05-0.493D-05-0.441D-05 0.125D-03 0.150D-03-0.222D-03
 Coeff:     -0.135D-02-0.826D-03 0.165D-02 0.223D-02 0.143D-02-0.660D-02
 Coeff:     -0.144D-01-0.423D-02 0.862D-01 0.638D-01-0.134D+00-0.330D+00
 Coeff:      0.354D+00 0.981D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=9.07D-09 MaxDP=1.70D-06 DE= 2.27D-11 OVMax= 1.58D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.31D-09    CP:  1.00D+00  1.43D+00
 E= -2900.77456506389     Delta-E=       -0.000000000102 Rises=F Damp=F
 DIIS: error= 1.98D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.77456506389     IErMin=20 ErrMin= 1.98D-08
 ErrMax= 1.98D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.65D-13 BMatP= 1.24D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.224D-05-0.156D-05-0.262D-04 0.342D-04 0.457D-03 0.804D-03
 Coeff-Com: -0.124D-02-0.105D-02 0.171D-03 0.410D-02 0.518D-02-0.587D-02
 Coeff-Com: -0.638D-01-0.483D-01 0.139D+00 0.498D-01-0.156D+00-0.194D+00
 Coeff-Com:  0.263D+00 0.101D+01
 Coeff:     -0.224D-05-0.156D-05-0.262D-04 0.342D-04 0.457D-03 0.804D-03
 Coeff:     -0.124D-02-0.105D-02 0.171D-03 0.410D-02 0.518D-02-0.587D-02
 Coeff:     -0.638D-01-0.483D-01 0.139D+00 0.498D-01-0.156D+00-0.194D+00
 Coeff:      0.263D+00 0.101D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=5.23D-09 MaxDP=9.83D-07 DE=-1.02D-10 OVMax= 7.01D-07

 Error on total polarization charges =  0.01354
 SCF Done:  E(UBHandHLYP) =  -2900.77456506     A.U. after   23 cycles
            NFock= 23  Conv=0.52D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.896647803135D+03 PE=-1.085901060962D+04 EE= 3.069764266010D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Thu May 20 03:29:17 2021, MaxMem=  4294967296 cpu:      9345.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.86669609D+02


 **** Warning!!: The largest beta MO coefficient is  0.86591136D+02

 Leave Link  801 at Thu May 20 03:29:17 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Thu May 20 03:29:24 2021, MaxMem=  4294967296 cpu:        86.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu May 20 03:29:25 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     246
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu May 20 03:43:31 2021, MaxMem=  4294967296 cpu:      9754.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 850000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.30D+02 1.94D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 1.04D+01 4.27D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 2.46D-01 7.99D-02.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 2.91D-03 3.23D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 3.18D-05 3.68D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 2.97D-07 3.66D-05.
     98 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 2.44D-09 2.76D-06.
     33 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 2.03D-11 2.87D-07.
      3 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 2.01D-13 3.00D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 3.80D-15 2.83D-09.
      3 vectors produced by pass 10 Test12= 7.11D-14 1.00D-09 XBig12= 1.90D-15 2.81D-09.
      2 vectors produced by pass 11 Test12= 7.11D-14 1.00D-09 XBig12= 1.42D-15 2.54D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.09D-15
 Solved reduced A of dimension   754 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.12 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu May 20 04:51:30 2021, MaxMem=  4294967296 cpu:     49605.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     246
 Leave Link  701 at Thu May 20 04:52:03 2021, MaxMem=  4294967296 cpu:       398.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu May 20 04:52:03 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu May 20 05:01:28 2021, MaxMem=  4294967296 cpu:      6920.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.37425647D-01-2.35419203D-01-3.20801863D+00
 Polarizability= 1.97006422D+02 4.36394587D+00 1.63524808D+02
                 4.12065775D+00-6.83599883D+00 1.67820176D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000542362   -0.000365607   -0.001406427
      2        6          -0.000218113   -0.000546739   -0.000093381
      3        6           0.000211008   -0.000037556   -0.000148144
      4        1          -0.000015512    0.000042412   -0.000045349
      5        1           0.000066167   -0.000033046    0.000016054
      6        1          -0.000018514    0.000054435   -0.000057990
      7        7          -0.000618423    0.001684062    0.000631369
      8        1          -0.000022546   -0.000233921   -0.000065129
      9        1           0.000374280    0.000216162   -0.000344948
     10        1          -0.000493287   -0.000187213    0.000002234
     11        8           0.000537296    0.000176368   -0.000096413
     12        1           0.000005937   -0.000075644    0.000127613
     13        8          -0.003117538   -0.001009952    0.000692509
     14        1          -0.000029714    0.000010235    0.000044466
     15        6           0.000037246   -0.000043624    0.000083306
     16        8           0.001870354   -0.000547092    0.001308056
     17        1           0.000101818    0.000280173    0.000342302
     18        1           0.000042805    0.000006642   -0.000015290
     19        1           0.000018921    0.000021197   -0.000056509
     20        6           0.001708748   -0.000596020    0.000362652
     21        1           0.001365181    0.001408544    0.001928423
     22        7          -0.000049848   -0.000736242   -0.001212912
     23        6           0.000296082   -0.000359551   -0.000537638
     24        1           0.000030346   -0.000031833    0.000084556
     25        8          -0.000486042    0.000163590   -0.000332926
     26        1          -0.000048514    0.000011890   -0.000026283
     27        8           0.000151580    0.000219995    0.000089363
     28        8          -0.016155325    0.002188949   -0.005053316
     29        1           0.011045008   -0.002117216   -0.008763457
     30        1           0.004528539   -0.000762467    0.013443976
     31       29          -0.001665218    0.001210757   -0.001124976
     32       17           0.000004258   -0.000056424    0.000176651
     33        1          -0.000018733    0.000056824    0.000029236
     34        1           0.000019393   -0.000012087    0.000018321
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.016155325 RMS     0.002694109
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu May 20 05:01:29 2021, MaxMem=  4294967296 cpu:         5.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.012547739 RMS     0.001848570
 Search for a local minimum.
 Step number   6 out of a maximum of  184
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .18486D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  2.27D-03 DEPred=-4.73D-04 R=-4.81D+00
 Trust test=-4.81D+00 RLast= 9.26D-01 DXMaxT set to 4.83D-01
 ITU= -1  1  0  1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.71198.
 Iteration  1 RMS(Cart)=  0.04829987 RMS(Int)=  0.02105539
 Iteration  2 RMS(Cart)=  0.02379008 RMS(Int)=  0.00405154
 Iteration  3 RMS(Cart)=  0.00274550 RMS(Int)=  0.00319739
 Iteration  4 RMS(Cart)=  0.00001334 RMS(Int)=  0.00319737
 Iteration  5 RMS(Cart)=  0.00000017 RMS(Int)=  0.00319737
 ITry= 1 IFail=0 DXMaxC= 6.42D-01 DCOld= 1.00D+10 DXMaxT= 4.83D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86584   0.00034  -0.00024   0.00000  -0.00025   2.86558
    R2        2.47925  -0.00037   0.00032   0.00000   0.00032   2.47957
    R3        2.27699  -0.00266  -0.00275   0.00000  -0.00386   2.27312
    R4        2.88610  -0.00005  -0.00010   0.00000  -0.00010   2.88600
    R5        2.77640   0.00192   0.00346   0.00000   0.00488   2.78127
    R6        2.05175   0.00003   0.00005   0.00000   0.00005   2.05180
    R7        2.04724   0.00005   0.00004   0.00000   0.00004   2.04728
    R8        2.04863  -0.00004   0.00004   0.00000   0.00004   2.04867
    R9        2.04710  -0.00002   0.00003   0.00000   0.00003   2.04713
   R10        1.90743  -0.00019  -0.00002   0.00000  -0.00002   1.90741
   R11        1.90563   0.00003  -0.00006   0.00000  -0.00006   1.90557
   R12        3.86662   0.00145   0.00258   0.00000   0.00349   3.87011
   R13        1.80842   0.00007  -0.00006   0.00000  -0.00006   1.80835
   R14        3.71352  -0.00009   0.00370   0.00000   0.00327   3.71679
   R15        2.04748  -0.00005  -0.00003   0.00000  -0.00003   2.04745
   R16        2.04895  -0.00001   0.00007   0.00000   0.00007   2.04903
   R17        2.05112  -0.00002  -0.00004   0.00000  -0.00004   2.05108
   R18        2.87722   0.00004  -0.00018   0.00000  -0.00018   2.87703
   R19        2.28734  -0.00158   0.00006   0.00000   0.00006   2.28740
   R20        1.90363  -0.00001   0.00001   0.00000   0.00001   1.90364
   R21        2.86535   0.00042  -0.00008   0.00000  -0.00008   2.86527
   R22        2.46466  -0.00050  -0.00014   0.00000  -0.00014   2.46452
   R23        1.92893  -0.00069  -0.00425   0.00000  -0.00504   1.92389
   R24        3.71332   0.00157  -0.02786   0.00000  -0.02880   3.68452
   R25        2.77239   0.00341   0.00049   0.00000   0.00049   2.77287
   R26        3.82145   0.00261   0.00517   0.00000   0.00615   3.82760
   R27        2.05516  -0.00002  -0.00003   0.00000  -0.00003   2.05512
   R28        1.80799   0.00000  -0.00004   0.00000  -0.00004   1.80795
   R29        4.42585   0.00033   0.00624   0.00000   0.00624   4.43209
   R30        1.80262   0.00003   0.00002   0.00000   0.00002   1.80264
   R31        1.80311  -0.00002   0.00001   0.00000   0.00001   1.80312
   R32        1.80048   0.00453  -0.00109   0.00000  -0.00109   1.79939
   R33        1.81532   0.00260  -0.00361   0.00000  -0.00476   1.81056
   R34        4.38982  -0.00016  -0.00250   0.00000  -0.00250   4.38732
    A1        2.05362   0.00098  -0.00024   0.00000   0.00003   2.05365
    A2        2.14049  -0.00113   0.00058   0.00000   0.00008   2.14057
    A3        2.08858   0.00015  -0.00029   0.00000  -0.00005   2.08853
    A4        1.91954  -0.00042  -0.00155   0.00000  -0.00194   1.91759
    A5        1.90006   0.00098   0.00359   0.00000   0.00478   1.90483
    A6        1.88426  -0.00029  -0.00056   0.00000  -0.00092   1.88334
    A7        1.94193  -0.00049  -0.00242   0.00000  -0.00289   1.93905
    A8        1.90378   0.00037   0.00086   0.00000   0.00116   1.90494
    A9        1.91338  -0.00015   0.00013   0.00000  -0.00014   1.91324
   A10        1.92936   0.00004  -0.00001   0.00000  -0.00001   1.92935
   A11        1.90422  -0.00012   0.00011   0.00000   0.00011   1.90433
   A12        1.93963   0.00013  -0.00018   0.00000  -0.00018   1.93945
   A13        1.90390   0.00001   0.00001   0.00000   0.00001   1.90391
   A14        1.90383  -0.00007  -0.00001   0.00000  -0.00001   1.90381
   A15        1.88200   0.00000   0.00009   0.00000   0.00009   1.88209
   A16        1.91125  -0.00016   0.00159   0.00000   0.00125   1.91250
   A17        1.91531  -0.00042  -0.00369   0.00000  -0.00471   1.91060
   A18        2.03967   0.00101   0.00586   0.00000   0.00838   2.04805
   A19        1.85312   0.00017   0.00060   0.00000   0.00091   1.85403
   A20        1.83376  -0.00072  -0.00217   0.00000  -0.00286   1.83090
   A21        1.90065   0.00005  -0.00247   0.00000  -0.00339   1.89727
   A22        1.97666   0.00006  -0.00024   0.00000  -0.00024   1.97642
   A23        2.52037   0.00187   0.00733   0.00000   0.01014   2.53051
   A24        1.89615   0.00000   0.00020   0.00000   0.00020   1.89635
   A25        1.86429  -0.00001  -0.00016   0.00000  -0.00016   1.86413
   A26        1.89992  -0.00006   0.00007   0.00000   0.00007   1.89999
   A27        1.90436  -0.00003  -0.00001   0.00000  -0.00001   1.90436
   A28        1.93894   0.00006  -0.00003   0.00000  -0.00003   1.93891
   A29        1.95777   0.00004  -0.00007   0.00000  -0.00007   1.95770
   A30        2.11807   0.00239  -0.00049   0.00000  -0.00049   2.11758
   A31        2.07837  -0.00151  -0.00024   0.00000  -0.00024   2.07813
   A32        2.08607  -0.00088   0.00070   0.00000   0.00070   2.08677
   A33        2.82683   0.00195  -0.03416   0.00000  -0.03840   2.78842
   A34        1.86778   0.00123   0.00200   0.00000   0.00255   1.87032
   A35        1.92650  -0.00270  -0.00201   0.00000  -0.00237   1.92413
   A36        1.93192  -0.00173  -0.00864   0.00000  -0.00947   1.92244
   A37        1.92086  -0.00229  -0.00255   0.00000  -0.00209   1.91878
   A38        1.86217  -0.00155   0.00137   0.00000  -0.00072   1.86145
   A39        1.95171   0.00683   0.00960   0.00000   0.01176   1.96347
   A40        1.99588  -0.00299   0.00058   0.00000   0.00058   1.99646
   A41        1.97341  -0.00276  -0.00025   0.00000  -0.00025   1.97316
   A42        1.91234   0.00137   0.00025   0.00000   0.00025   1.91259
   A43        1.86995   0.00608   0.00006   0.00000   0.00006   1.87001
   A44        1.82200  -0.00072  -0.00031   0.00000  -0.00031   1.82169
   A45        1.88111  -0.00071  -0.00038   0.00000  -0.00038   1.88073
   A46        1.97029   0.00017   0.00067   0.00000   0.00067   1.97096
   A47        2.22386   0.00005   0.00216   0.00000   0.00216   2.22602
   A48        1.97478   0.00000  -0.00108   0.00000  -0.00108   1.97370
   A49        1.85856  -0.00003  -0.00026   0.00000  -0.00026   1.85829
   A50        1.93122   0.00088   0.33882   0.00000   0.35342   2.28464
   A51        1.62020  -0.00063   0.10365   0.00000   0.11606   1.73627
   A52        1.70288   0.01255   0.12579   0.00000   0.15393   1.85681
   A53        2.61481   0.00326  -0.06996   0.00000  -0.07834   2.53647
   A54        1.62028   0.00039  -0.00321   0.00000  -0.00310   1.61717
   A55        1.70923  -0.00009  -0.00535   0.00000  -0.00617   1.70307
   A56        1.59690   0.00048  -0.00774   0.00000  -0.00786   1.58904
   A57        1.66478   0.00006  -0.00428   0.00000  -0.00506   1.65972
   A58        1.60187  -0.00001   0.00075   0.00000   0.00079   1.60266
   A59        3.21718   0.00086  -0.01095   0.00000  -0.01097   3.20621
   A60        2.90649  -0.00001   0.00997   0.00000   0.01156   2.91805
    D1       -1.28820  -0.00019  -0.00378   0.00000  -0.00400  -1.29220
    D2        2.86317   0.00005  -0.00211   0.00000  -0.00227   2.86090
    D3        0.78723  -0.00016  -0.00396   0.00000  -0.00426   0.78297
    D4        1.81920  -0.00040  -0.00195   0.00000  -0.00178   1.81742
    D5       -0.31262  -0.00017  -0.00028   0.00000  -0.00005  -0.31267
    D6       -2.38856  -0.00037  -0.00213   0.00000  -0.00204  -2.39060
    D7       -0.08786  -0.00022   0.00217   0.00000   0.00235  -0.08550
    D8        3.08688   0.00001   0.00038   0.00000   0.00020   3.08708
    D9       -2.93380   0.00064  -0.03493   0.00000  -0.03617  -2.96996
   D10        0.17294   0.00044  -0.03306   0.00000  -0.03390   0.13904
   D11       -1.10760  -0.00037  -0.00143   0.00000  -0.00190  -1.10950
   D12        3.08196  -0.00033  -0.00151   0.00000  -0.00198   3.07998
   D13        1.00904  -0.00034  -0.00158   0.00000  -0.00205   1.00699
   D14        0.99919   0.00027   0.00046   0.00000   0.00091   1.00010
   D15       -1.09444   0.00031   0.00038   0.00000   0.00083  -1.09361
   D16        3.11582   0.00030   0.00032   0.00000   0.00077   3.11659
   D17        3.11218   0.00001  -0.00036   0.00000  -0.00034   3.11184
   D18        1.01855   0.00005  -0.00043   0.00000  -0.00041   1.01813
   D19       -1.05437   0.00004  -0.00050   0.00000  -0.00048  -1.05486
   D20       -1.65427  -0.00002  -0.00073   0.00000  -0.00101  -1.65528
   D21        2.60128   0.00010  -0.00025   0.00000  -0.00013   2.60115
   D22        0.42699  -0.00040   0.00173   0.00000   0.00202   0.42901
   D23        2.51071   0.00016   0.00038   0.00000   0.00010   2.51081
   D24        0.48308   0.00028   0.00085   0.00000   0.00098   0.48405
   D25       -1.69121  -0.00022   0.00283   0.00000   0.00313  -1.68809
   D26        0.40335   0.00011   0.00077   0.00000   0.00060   0.40396
   D27       -1.62428   0.00023   0.00125   0.00000   0.00148  -1.62280
   D28        2.48462  -0.00027   0.00323   0.00000   0.00363   2.48825
   D29        3.02396   0.00055  -0.00291   0.00000  -0.00349   3.02048
   D30        1.41485   0.00051  -0.00294   0.00000  -0.00353   1.41132
   D31       -1.13688   0.00043   0.00117   0.00000   0.00122  -1.13567
   D32       -2.74600   0.00039   0.00114   0.00000   0.00117  -2.74483
   D33        0.84228   0.00030  -0.00028   0.00000  -0.00062   0.84166
   D34       -0.76683   0.00026  -0.00031   0.00000  -0.00067  -0.76750
   D35       -2.91832  -0.00114  -0.10125   0.00000  -0.10146  -3.01978
   D36       -3.14149   0.00182  -0.00175   0.00000  -0.00175   3.13995
   D37        0.99521  -0.00180  -0.00208   0.00000  -0.00208   0.99313
   D38       -1.10338  -0.00003  -0.00160   0.00000  -0.00160  -1.10499
   D39        1.05447   0.00183  -0.00202   0.00000  -0.00202   1.05245
   D40       -1.09201  -0.00179  -0.00236   0.00000  -0.00236  -1.09437
   D41        3.09258  -0.00002  -0.00188   0.00000  -0.00188   3.09070
   D42       -1.08219   0.00179  -0.00194   0.00000  -0.00194  -1.08413
   D43        3.05451  -0.00183  -0.00228   0.00000  -0.00228   3.05224
   D44        0.95592  -0.00006  -0.00180   0.00000  -0.00180   0.95412
   D45       -2.47443  -0.00002  -0.00298   0.00000  -0.00298  -2.47740
   D46       -0.27293  -0.00098  -0.00285   0.00000  -0.00285  -0.27578
   D47        1.71928   0.00044  -0.00340   0.00000  -0.00340   1.71588
   D48        0.70693   0.00013  -0.00211   0.00000  -0.00211   0.70482
   D49        2.90842  -0.00084  -0.00198   0.00000  -0.00198   2.90644
   D50       -1.38255   0.00058  -0.00253   0.00000  -0.00253  -1.38508
   D51        3.12233   0.00003   0.00072   0.00000   0.00072   3.12305
   D52       -0.05811  -0.00002  -0.00013   0.00000  -0.00013  -0.05825
   D53       -2.90610   0.00238   0.06165   0.00000   0.06025  -2.84585
   D54        1.28333   0.00618   0.06432   0.00000   0.06277   1.34610
   D55       -0.83746   0.00019   0.05332   0.00000   0.05017  -0.78729
   D56        2.53965   0.01112   0.34243   0.00000   0.32423   2.86388
   D57        0.80861  -0.00222  -0.07672   0.00000  -0.06601   0.74260
   D58       -1.45513   0.00081  -0.00261   0.00000  -0.00278  -1.45791
   D59        2.61324   0.00198  -0.00322   0.00000  -0.00340   2.60984
   D60        0.66121   0.00028  -0.00272   0.00000  -0.00289   0.65831
   D61        0.60266  -0.00074  -0.00293   0.00000  -0.00237   0.60029
   D62       -1.61216   0.00044  -0.00354   0.00000  -0.00299  -1.61514
   D63        2.71900  -0.00126  -0.00304   0.00000  -0.00248   2.71651
   D64        2.66915   0.00014   0.00320   0.00000   0.00282   2.67197
   D65        0.45433   0.00132   0.00259   0.00000   0.00221   0.45654
   D66       -1.49770  -0.00038   0.00309   0.00000   0.00271  -1.49499
   D67       -1.09045   0.00017  -0.00041   0.00000  -0.00123  -1.09167
   D68        0.51404   0.00021  -0.00047   0.00000  -0.00129   0.51275
   D69       -3.11667   0.00050   0.00091   0.00000   0.00104  -3.11563
   D70       -1.51219   0.00053   0.00085   0.00000   0.00098  -1.51121
   D71        1.06541   0.00032  -0.00250   0.00000  -0.00284   1.06257
   D72        2.66989   0.00036  -0.00256   0.00000  -0.00290   2.66700
   D73        0.75984   0.00001   0.00396   0.00000   0.00477   0.76460
   D74       -2.14665   0.00002  -0.00600   0.00000  -0.00679  -2.15345
   D75        2.47086  -0.00006  -0.00148   0.00000  -0.00149   2.46937
   D76       -1.60856   0.00001   0.00310   0.00000   0.00391  -1.60465
   D77        1.76814   0.00002  -0.00686   0.00000  -0.00765   1.76049
   D78        0.10247  -0.00006  -0.00234   0.00000  -0.00235   0.10012
   D79       -0.33165   0.00253   0.11339   0.00000   0.10922  -0.22243
   D80       -2.27369   0.00042  -0.35529   0.00000  -0.35415  -2.62784
         Item               Value     Threshold  Converged?
 Maximum Force            0.012548     0.000450     NO 
 RMS     Force            0.001849     0.000300     NO 
 Maximum Displacement     0.642432     0.001800     NO 
 RMS     Displacement     0.067144     0.001200     NO 
 Predicted change in Energy=-1.719057D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu May 20 05:01:41 2021, MaxMem=  4294967296 cpu:       120.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.143639   -1.524258    0.257319
      2          6           0       -2.716277   -0.346672    1.022074
      3          6           0       -3.874333    0.267508    0.238460
      4          1           0       -3.524244    0.669734   -0.704595
      5          1           0       -4.314138    1.067235    0.823521
      6          1           0       -4.647561   -0.466201    0.045295
      7          7           0       -1.650842    0.641690    1.254763
      8          1           0       -3.086215   -0.714948    1.974127
      9          1           0       -1.241680    0.490002    2.164916
     10          1           0       -2.050001    1.567468    1.275977
     11          8           0       -2.841980   -2.634927    0.236616
     12          1           0       -3.625768   -2.598424    0.784410
     13          8           0       -1.105015   -1.462740   -0.346341
     14          1           0        4.205865   -0.341595   -1.713786
     15          6           0        3.889299   -0.780578   -0.775182
     16          8           0        1.086660   -0.324413    1.434613
     17          1           0        1.831089    1.027740   -1.707616
     18          1           0        3.524177   -1.783370   -0.967009
     19          1           0        4.769563   -0.837812   -0.142789
     20          6           0        2.261920   -0.412162    1.158506
     21          1           0        1.493260   -0.563453   -1.605287
     22          7           0        1.649679    0.280151   -1.057246
     23          6           0        2.800268    0.091866   -0.166298
     24          1           0        3.986674   -0.953539    1.724612
     25          8           0        3.084345   -0.910202    2.039657
     26          1           0        3.206166    1.074307    0.063407
     27          8           0        0.847375    2.583945    0.898619
     28          8           0        0.928982   -2.374987   -2.054194
     29          1           0        0.808004   -2.799214   -2.898038
     30          1           0        0.074400   -2.385963   -1.621138
     31         29           0       -0.065925    0.639373   -0.042247
     32         17           0       -1.068005    1.848239   -1.752401
     33          1           0        0.935702    2.795499    1.824575
     34          1           0        0.554798    3.382184    0.465425
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516402   0.000000
     3  C    2.491201   1.527206   0.000000
     4  H    2.764950   2.160388   1.083374   0.000000
     5  H    3.427461   2.142828   1.084107   1.765525   0.000000
     6  H    2.726548   2.167542   1.083293   1.764801   1.751637
     7  N    2.434969   1.471787   2.473216   2.710997   2.731337
     8  H    2.119166   1.085766   2.144502   3.047091   2.451094
     9  H    2.917139   2.044639   3.269801   3.671035   3.401843
    10  H    3.256563   2.042626   2.468709   2.627163   2.362469
    11  O    1.312134   2.422573   3.080566   3.503162   4.027122
    12  H    1.904827   2.440091   2.928039   3.592812   3.729938
    13  O    1.202884   2.390468   3.317360   3.244759   4.250626
    14  H    6.752788   7.443185   8.334979   7.861033   9.000732
    15  C    6.165667   6.859449   7.899362   7.554403   8.559593
    16  O    3.641495   3.825313   5.137373   5.179283   5.610591
    17  H    5.115869   5.478937   6.075936   5.460202   6.646204
    18  H    5.804330   6.705507   7.771564   7.467718   8.530599
    19  H    6.958710   7.591833   8.722615   8.448405   9.331483
    20  C    4.632261   4.980497   6.241958   6.174248   6.748731
    21  H    4.197556   4.966912   5.735935   5.244744   6.502624
    22  N    4.401503   4.876274   5.673951   5.200540   6.302690
    23  C    5.218574   5.660107   6.689168   6.373629   7.248851
    24  H    6.329250   6.766935   8.092900   8.059153   8.590632
    25  O    5.557482   5.916102   7.283853   7.328067   7.754147
    26  H    5.950676   6.165513   7.128466   6.786157   7.558623
    27  O    5.121988   4.615558   5.300586   5.034436   5.380266
    28  O    3.937998   5.183185   5.942295   5.560842   6.900757
    29  H    4.504885   5.814018   6.416127   5.967677   7.418610
    30  H    3.031638   4.351225   5.107984   4.809114   6.095916
    31  Cu   3.014620   3.021495   3.836802   3.521306   4.356596
    32  Cl   4.070589   3.902838   3.786517   2.918884   4.216957
    33  H    5.531630   4.884076   5.660648   5.550378   5.616923
    34  H    5.603395   4.991408   5.419402   5.036359   5.403124
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.416220   0.000000
     8  H    2.494006   2.101963   0.000000
     9  H    4.123972   1.009357   2.211474   0.000000
    10  H    3.521037   1.008386   2.602032   1.613855   0.000000
    11  O    2.828445   3.632032   2.600946   4.005557   4.400867
    12  H    2.477242   3.823599   2.292167   4.138605   4.480997
    13  O    3.700825   2.700017   3.141484   3.184069   3.564699
    14  H    9.027350   6.639288   8.180130   6.738815   7.191597
    15  C    8.581957   6.069323   7.498053   6.048594   6.707895
    16  O    5.901830   2.908543   4.225693   2.572505   3.666473
    17  H    6.875861   4.587872   6.385301   4.972683   4.925038
    18  H    8.338885   6.131722   7.313624   6.139264   6.879722
    19  H    9.426329   6.735256   8.136933   6.574468   7.369174
    20  C    6.998792   4.053342   5.418438   3.755259   4.746094
    21  H    6.359525   4.417876   5.814357   4.775363   5.039564
    22  N    6.436449   4.045928   5.710354   4.334319   4.559468
    23  C    7.471704   4.704689   6.315303   4.682991   5.270927
    24  H    8.809518   5.877678   7.081310   5.441816   6.557301
    25  O    7.997311   5.044445   6.173997   4.548709   5.751832
    26  H    8.003406   5.019662   6.815155   4.953895   5.416717
    27  O    6.342387   3.184380   5.245240   3.217492   3.093609
    28  O    6.256928   5.167691   5.924940   5.542637   5.958803
    29  H    6.623394   5.927184   6.576253   6.376022   6.682703
    30  H    5.362779   4.518180   5.070278   4.933300   5.341908
    31  Cu   4.713952   2.047975   3.875836   2.505251   2.556489
    32  Cl   4.626183   3.292187   4.952788   4.149740   3.195971
    33  H    6.706515   3.413764   5.340545   3.189379   3.274667
    34  H    6.484683   3.605302   5.685037   3.805301   3.276456
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.956940   0.000000
    13  O    2.175065   2.987068   0.000000
    14  H    7.663913   8.524596   5.597528   0.000000
    15  C    7.054960   7.887529   5.058895   1.083466   0.000000
    16  O    4.712525   5.272653   3.044836   4.431946   3.598063
    17  H    6.247619   7.009746   4.083658   2.741292   2.894076
    18  H    6.534663   7.406314   4.681607   1.760991   1.084299
    19  H    7.830016   8.627921   5.911229   1.741268   1.085385
    20  C    5.642727   6.291626   3.834649   3.469000   2.554063
    21  H    5.145669   6.004681   3.024019   2.723825   2.545038
    22  N    5.508790   6.285558   3.336374   2.711402   2.494114
    23  C    6.279546   7.031034   4.207190   2.135020   1.522461
    24  H    7.188304   7.844673   5.520274   3.499299   2.507661
    25  O    6.430161   7.032166   4.852733   3.958466   2.930541
    26  H    7.097076   7.790001   5.019041   2.482457   2.147208
    27  O    6.425435   6.846824   4.662340   5.163613   4.834762
    28  O    4.419902   5.371531   2.808220   3.871501   3.597428
    29  H    4.814087   5.767068   3.457884   4.357500   4.251563
    30  H    3.466772   4.418489   1.966842   4.610535   4.224495
    31  Cu   4.301777   4.882538   2.364542   4.690899   4.265823
    32  Cl   5.215549   5.722794   3.597354   5.710566   5.695656
    33  H    6.803089   7.140263   5.197115   5.749376   5.317029
    34  H    6.913471   7.303872   5.185290   5.652060   5.476001
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.500871   0.000000
    18  H    3.719924   3.364132   0.000000
    19  H    4.039250   3.816228   1.767598   0.000000
    20  C    1.210442   3.236293   2.826892   2.857064   0.000000
    21  H    3.076273   1.629876   2.453614   3.598379   2.872678
    22  N    2.625233   1.007363   2.789266   3.437986   2.400769
    23  C    2.381733   2.047151   2.163723   2.177838   1.516235
    24  H    2.981607   4.511342   2.854356   2.028175   1.894291
    25  O    2.167942   4.400946   3.161632   2.758309   1.304168
    26  H    2.885987   2.242661   3.054375   2.478493   2.073748
    27  O    2.967001   3.190914   5.451539   5.308155   3.323423
    28  O    4.049876   3.537296   2.875242   4.557020   3.993851
    29  H    4.997415   4.136349   3.484022   5.208881   4.926200
    30  H    3.822601   3.840156   3.562578   5.160120   4.050625
    31  Cu   2.106763   2.554006   4.428736   5.057087   2.822481
    32  Cl   4.418151   3.013298   5.907077   6.624418   4.967011
    33  H    3.147810   4.050070   5.954762   5.636485   3.534345
    34  H    3.867953   3.448831   6.127971   5.995209   4.218019
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.018079   0.000000
    23  C    2.051439   1.467342   0.000000
    24  H    4.178218   3.836961   2.464949   0.000000
    25  O    3.992168   3.614694   2.439483   0.956728   0.000000
    26  H    2.898421   2.075860   1.087523   2.735133   2.803333
    27  O    4.073430   3.126750   3.340404   4.801173   4.302914
    28  O    1.949764   2.926272   3.626462   5.064521   4.852917
    29  H    2.671967   3.685027   4.448580   5.905875   5.755948
    30  H    2.309752   3.147641   3.960625   5.343386   4.963775
    31  Cu   2.514148   2.025478   2.920653   4.699225   4.081631
    32  Cl   3.521076   3.213712   4.534766   6.744580   6.263442
    33  H    4.832948   3.891225   3.840549   4.834637   4.288957
    34  H    4.553747   3.624900   4.033286   5.671139   5.225073
                   26         27         28         29         30
    26  H    0.000000
    27  O    2.922410   0.000000
    28  O    4.644074   5.772068   0.000000
    29  H    5.433737   6.587455   0.952196   0.000000
    30  H    4.961766   5.625536   0.958107   1.529518   0.000000
    31  Cu   3.302561   2.345359   3.758209   4.554467   3.415442
    32  Cl   4.707936   3.352290   4.681311   5.141081   4.387571
    33  H    3.349511   0.953914   6.463654   7.322582   6.281905
    34  H    3.538031   0.954171   6.295515   7.041781   6.152727
                   31         32         33         34
    31  Cu   0.000000
    32  Cl   2.321669   0.000000
    33  H    3.022774   4.207957   0.000000
    34  H    2.857628   3.147258   1.528586   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.08D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.141659    1.512046   -0.283439
      2          6           0       -2.716341    0.328007   -1.036612
      3          6           0       -3.875610   -0.276300   -0.247140
      4          1           0       -3.526373   -0.669829    0.699892
      5          1           0       -4.316794   -1.080965   -0.824339
      6          1           0       -4.647528    0.460684   -0.061342
      7          7           0       -1.652674   -0.664538   -1.259376
      8          1           0       -3.085487    0.687535   -1.992309
      9          1           0       -1.243121   -0.522588   -2.170923
     10          1           0       -2.053513   -1.589753   -1.271505
     11          8           0       -2.837983    2.624132   -0.273806
     12          1           0       -3.621767    2.583645   -0.821327
     13          8           0       -1.103226    1.454606    0.320949
     14          1           0        4.205433    0.337374    1.700168
     15          6           0        3.889785    0.767641    0.757229
     16          8           0        1.086603    0.294768   -1.448359
     17          1           0        1.828172   -1.027640    1.707177
     18          1           0        3.526462    1.772940    0.939093
     19          1           0        4.770231    0.817028    0.124430
     20          6           0        2.261985    0.383104   -1.172962
     21          1           0        1.493249    0.563077    1.589090
     22          7           0        1.648205   -0.286181    1.049429
     23          6           0        2.799247   -0.108794    0.156833
     24          1           0        3.987792    0.915731   -1.744136
     25          8           0        3.085426    0.870924   -2.058869
     26          1           0        3.203388   -1.094191   -0.063101
     27          8           0        0.841962   -2.607716   -0.883707
     28          8           0        0.932209    2.379977    2.020006
     29          1           0        0.811895    2.812735    2.859602
     30          1           0        0.077703    2.388228    1.586739
     31         29           0       -0.067921   -0.652292    0.037779
     32         17           0       -1.072414   -1.842389    1.759641
     33          1           0        0.930023   -2.828563   -1.807517
     34          1           0        0.547880   -3.401105   -0.442695
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5028013      0.2983662      0.2666701
 Leave Link  202 at Thu May 20 05:01:41 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1986.5107302487 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2523
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.14D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     181
 GePol: Fraction of low-weight points (<1% of avg)   =       7.17%
 GePol: Cavity surface area                          =    331.574 Ang**2
 GePol: Cavity volume                                =    357.823 Ang**3
 Leave Link  301 at Thu May 20 05:01:41 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  1.08D-05  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   534   534   534   534   534 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Thu May 20 05:01:45 2021, MaxMem=  4294967296 cpu:        54.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu May 20 05:01:46 2021, MaxMem=  4294967296 cpu:         7.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-12741.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000468    0.000028    0.000186 Ang=   0.06 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995   -0.000596    0.000243   -0.003171 Ang=  -0.37 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.88D-01
 Max alpha theta=  8.187 degrees.
 Max  beta theta=  8.188 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Leave Link  401 at Thu May 20 05:01:57 2021, MaxMem=  4294967296 cpu:       124.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 850000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19096587.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.44D-15 for   2507.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.98D-15 for   1949   1020.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.44D-15 for   2485.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.47D-06 for   2195   2182.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.22D-15 for    587.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.67D-15 for   1652    349.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for   1145.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.91D-16 for   2521     40.
 E= -2900.77645956171    
 DIIS: error= 1.26D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.77645956171     IErMin= 1 ErrMin= 1.26D-03
 ErrMax= 1.26D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-03 BMatP= 2.16D-03
 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.26D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   123.663 Goal=   None    Shift=    0.000
 Gap=   325.391 Goal=   None    Shift=    0.000
 GapD=  123.663 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.47D-04 MaxDP=3.22D-02              OVMax= 5.45D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.42D-04    CP:  1.00D+00
 E= -2900.77688118860     Delta-E=       -0.000421626890 Rises=F Damp=F
 DIIS: error= 3.71D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.77688118860     IErMin= 2 ErrMin= 3.71D-04
 ErrMax= 3.71D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-04 BMatP= 2.16D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.71D-03
 Coeff-Com:  0.169D+00 0.831D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.168D+00 0.832D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.91D-05 MaxDP=2.80D-03 DE=-4.22D-04 OVMax= 2.22D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.83D-05    CP:  1.00D+00  1.00D+00
 E= -2900.77690558007     Delta-E=       -0.000024391475 Rises=F Damp=F
 DIIS: error= 2.73D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.77690558007     IErMin= 3 ErrMin= 2.73D-04
 ErrMax= 2.73D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 2.43D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03
 Coeff-Com: -0.114D-02 0.392D+00 0.609D+00
 Coeff-En:   0.000D+00 0.246D+00 0.754D+00
 Coeff:     -0.114D-02 0.392D+00 0.609D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.49D-05 MaxDP=1.91D-03 DE=-2.44D-05 OVMax= 1.34D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.56D-06    CP:  1.00D+00  1.02D+00  8.06D-01
 E= -2900.77692277912     Delta-E=       -0.000017199047 Rises=F Damp=F
 DIIS: error= 2.90D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.77692277912     IErMin= 4 ErrMin= 2.90D-05
 ErrMax= 2.90D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-06 BMatP= 1.08D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.127D-01 0.537D-01 0.191D+00 0.768D+00
 Coeff:     -0.127D-01 0.537D-01 0.191D+00 0.768D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.44D-06 MaxDP=4.70D-04 DE=-1.72D-05 OVMax= 1.24D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.07D-06    CP:  1.00D+00  1.02D+00  8.08D-01  9.51D-01
 E= -2900.77692325821     Delta-E=       -0.000000479089 Rises=F Damp=F
 DIIS: error= 2.51D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.77692325821     IErMin= 5 ErrMin= 2.51D-05
 ErrMax= 2.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-07 BMatP= 3.37D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.694D-02 0.141D-01 0.820D-01 0.408D+00 0.503D+00
 Coeff:     -0.694D-02 0.141D-01 0.820D-01 0.408D+00 0.503D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=9.38D-07 MaxDP=9.74D-05 DE=-4.79D-07 OVMax= 6.74D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.96D-07    CP:  1.00D+00  1.02D+00  8.08D-01  9.65D-01  9.44D-01
 E= -2900.77692332856     Delta-E=       -0.000000070352 Rises=F Damp=F
 DIIS: error= 1.03D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.77692332856     IErMin= 6 ErrMin= 1.03D-05
 ErrMax= 1.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-08 BMatP= 7.22D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.533D-03-0.866D-02-0.177D-01-0.670D-01 0.226D+00 0.867D+00
 Coeff:      0.533D-03-0.866D-02-0.177D-01-0.670D-01 0.226D+00 0.867D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=4.81D-07 MaxDP=2.62D-05 DE=-7.04D-08 OVMax= 1.12D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.73D-07    CP:  1.00D+00  1.02D+00  8.09D-01  9.84D-01  1.02D+00
                    CP:  1.03D+00
 E= -2900.77692335911     Delta-E=       -0.000000030554 Rises=F Damp=F
 DIIS: error= 9.00D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.77692335911     IErMin= 7 ErrMin= 9.00D-06
 ErrMax= 9.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 9.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.491D-03-0.363D-02-0.100D-01-0.426D-01 0.637D-01 0.293D+00
 Coeff-Com:  0.699D+00
 Coeff:      0.491D-03-0.363D-02-0.100D-01-0.426D-01 0.637D-01 0.293D+00
 Coeff:      0.699D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.92D-07 MaxDP=2.33D-05 DE=-3.06D-08 OVMax= 7.18D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.62D-07    CP:  1.00D+00  1.02D+00  8.09D-01  9.82D-01  1.04D+00
                    CP:  1.03D+00  1.18D+00
 E= -2900.77692337241     Delta-E=       -0.000000013293 Rises=F Damp=F
 DIIS: error= 8.30D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.77692337241     IErMin= 8 ErrMin= 8.30D-06
 ErrMax= 8.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 1.48D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-03 0.310D-02 0.546D-02 0.212D-01-0.932D-01-0.356D+00
 Coeff-Com:  0.218D+00 0.120D+01
 Coeff:     -0.107D-03 0.310D-02 0.546D-02 0.212D-01-0.932D-01-0.356D+00
 Coeff:      0.218D+00 0.120D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.94D-07 MaxDP=2.41D-05 DE=-1.33D-08 OVMax= 1.43D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.84D-07    CP:  1.00D+00  1.02D+00  8.09D-01  9.81D-01  1.05D+00
                    CP:  1.06D+00  1.67D+00  1.80D+00
 E= -2900.77692339497     Delta-E=       -0.000000022561 Rises=F Damp=F
 DIIS: error= 6.90D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.77692339497     IErMin= 9 ErrMin= 6.90D-06
 ErrMax= 6.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-09 BMatP= 1.04D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.562D-03 0.456D-02 0.122D-01 0.522D-01-0.924D-01-0.363D+00
 Coeff-Com: -0.815D+00 0.193D+00 0.201D+01
 Coeff:     -0.562D-03 0.456D-02 0.122D-01 0.522D-01-0.924D-01-0.363D+00
 Coeff:     -0.815D+00 0.193D+00 0.201D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=6.02D-07 MaxDP=5.24D-05 DE=-2.26D-08 OVMax= 3.11D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.53D-07    CP:  1.00D+00  1.02D+00  8.09D-01  9.81D-01  1.05D+00
                    CP:  1.18D+00  2.63D+00  3.00D+00  2.39D+00
 E= -2900.77692342975     Delta-E=       -0.000000034779 Rises=F Damp=F
 DIIS: error= 3.87D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.77692342975     IErMin=10 ErrMin= 3.87D-06
 ErrMax= 3.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-09 BMatP= 6.96D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.230D-03 0.929D-04 0.277D-02 0.118D-01 0.270D-01 0.784D-01
 Coeff-Com: -0.575D+00-0.884D+00 0.106D+01 0.128D+01
 Coeff:     -0.230D-03 0.929D-04 0.277D-02 0.118D-01 0.270D-01 0.784D-01
 Coeff:     -0.575D+00-0.884D+00 0.106D+01 0.128D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.80D-07 MaxDP=5.11D-05 DE=-3.48D-08 OVMax= 3.04D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.27D-07    CP:  1.00D+00  1.02D+00  8.10D-01  9.82D-01  1.07D+00
                    CP:  1.26D+00  3.00D+00  3.00D+00  3.00D+00  2.26D+00
 E= -2900.77692344505     Delta-E=       -0.000000015301 Rises=F Damp=F
 DIIS: error= 8.58D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.77692344505     IErMin=11 ErrMin= 8.58D-07
 ErrMax= 8.58D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-10 BMatP= 2.91D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.363D-04-0.991D-03-0.165D-02-0.758D-02 0.343D-01 0.116D+00
 Coeff-Com: -0.345D-01-0.436D+00-0.235D-01 0.521D+00 0.833D+00
 Coeff:      0.363D-04-0.991D-03-0.165D-02-0.758D-02 0.343D-01 0.116D+00
 Coeff:     -0.345D-01-0.436D+00-0.235D-01 0.521D+00 0.833D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.67D-07 MaxDP=1.40D-05 DE=-1.53D-08 OVMax= 8.36D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.73D-08    CP:  1.00D+00  1.02D+00  8.10D-01  9.82D-01  1.08D+00
                    CP:  1.27D+00  3.00D+00  3.00D+00  3.00D+00  2.62D+00
                    CP:  1.37D+00
 E= -2900.77692344600     Delta-E=       -0.000000000952 Rises=F Damp=F
 DIIS: error= 2.47D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.77692344600     IErMin=12 ErrMin= 2.47D-07
 ErrMax= 2.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-11 BMatP= 4.35D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.252D-04-0.157D-03-0.540D-03-0.208D-02 0.119D-02 0.134D-01
 Coeff-Com:  0.455D-01 0.116D-01-0.989D-01-0.323D-01 0.135D+00 0.928D+00
 Coeff:      0.252D-04-0.157D-03-0.540D-03-0.208D-02 0.119D-02 0.134D-01
 Coeff:      0.455D-01 0.116D-01-0.989D-01-0.323D-01 0.135D+00 0.928D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.06D-08 MaxDP=2.71D-06 DE=-9.52D-10 OVMax= 7.04D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.26D-08    CP:  1.00D+00  1.02D+00  8.10D-01  9.82D-01  1.07D+00
                    CP:  1.28D+00  3.00D+00  3.00D+00  3.00D+00  2.68D+00
                    CP:  1.40D+00  1.14D+00
 E= -2900.77692344602     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 2.30D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.77692344602     IErMin=13 ErrMin= 2.30D-07
 ErrMax= 2.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 4.07D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.319D-06 0.155D-03 0.167D-03 0.892D-03-0.688D-02-0.190D-01
 Coeff-Com:  0.208D-01 0.905D-01-0.247D-01-0.113D+00-0.128D+00 0.237D+00
 Coeff-Com:  0.942D+00
 Coeff:      0.319D-06 0.155D-03 0.167D-03 0.892D-03-0.688D-02-0.190D-01
 Coeff:      0.208D-01 0.905D-01-0.247D-01-0.113D+00-0.128D+00 0.237D+00
 Coeff:      0.942D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.59D-08 MaxDP=1.61D-06 DE=-2.00D-11 OVMax= 2.67D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.86D-09    CP:  1.00D+00  1.02D+00  8.10D-01  9.83D-01  1.07D+00
                    CP:  1.28D+00  3.00D+00  3.00D+00  3.00D+00  2.70D+00
                    CP:  1.40D+00  1.24D+00  1.43D+00
 E= -2900.77692344603     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 2.00D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.77692344603     IErMin=14 ErrMin= 2.00D-07
 ErrMax= 2.00D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-12 BMatP= 1.44D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.622D-05 0.622D-04 0.164D-03 0.617D-03-0.131D-02-0.601D-02
 Coeff-Com: -0.734D-02 0.935D-02 0.187D-01-0.546D-02-0.484D-01-0.201D+00
 Coeff-Com:  0.140D+00 0.110D+01
 Coeff:     -0.622D-05 0.622D-04 0.164D-03 0.617D-03-0.131D-02-0.601D-02
 Coeff:     -0.734D-02 0.935D-02 0.187D-01-0.546D-02-0.484D-01-0.201D+00
 Coeff:      0.140D+00 0.110D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.05D-08 MaxDP=1.10D-06 DE=-7.28D-12 OVMax= 2.64D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.94D-09    CP:  1.00D+00  1.02D+00  8.10D-01  9.83D-01  1.07D+00
                    CP:  1.28D+00  3.00D+00  3.00D+00  3.00D+00  2.70D+00
                    CP:  1.40D+00  1.29D+00  1.74D+00  1.47D+00
 E= -2900.77692344605     Delta-E=       -0.000000000017 Rises=F Damp=F
 DIIS: error= 1.74D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.77692344605     IErMin=15 ErrMin= 1.74D-07
 ErrMax= 1.74D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-12 BMatP= 8.23D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.254D-05-0.718D-04-0.411D-04-0.286D-03 0.352D-02 0.946D-02
 Coeff-Com: -0.153D-01-0.500D-01 0.194D-01 0.676D-01 0.600D-01-0.201D+00
 Coeff-Com: -0.533D+00 0.309D+00 0.133D+01
 Coeff:     -0.254D-05-0.718D-04-0.411D-04-0.286D-03 0.352D-02 0.946D-02
 Coeff:     -0.153D-01-0.500D-01 0.194D-01 0.676D-01 0.600D-01-0.201D+00
 Coeff:     -0.533D+00 0.309D+00 0.133D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.15D-08 MaxDP=9.27D-07 DE=-1.73D-11 OVMax= 3.73D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.35D-09    CP:  1.00D+00  1.02D+00  8.10D-01  9.82D-01  1.07D+00
                    CP:  1.28D+00  3.00D+00  3.00D+00  3.00D+00  2.71D+00
                    CP:  1.40D+00  1.32D+00  1.99D+00  2.05D+00  2.17D+00
 E= -2900.77692344612     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 1.37D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.77692344612     IErMin=16 ErrMin= 1.37D-07
 ErrMax= 1.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-12 BMatP= 6.10D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.564D-05-0.108D-03-0.209D-03-0.804D-03 0.339D-02 0.113D-01
 Coeff-Com:  0.531D-03-0.358D-01-0.114D-01 0.411D-01 0.822D-01 0.135D+00
 Coeff-Com: -0.438D+00-0.109D+01 0.701D+00 0.160D+01
 Coeff:      0.564D-05-0.108D-03-0.209D-03-0.804D-03 0.339D-02 0.113D-01
 Coeff:      0.531D-03-0.358D-01-0.114D-01 0.411D-01 0.822D-01 0.135D+00
 Coeff:     -0.438D+00-0.109D+01 0.701D+00 0.160D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.68D-08 MaxDP=1.55D-06 DE=-7.55D-11 OVMax= 6.18D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.08D-09    CP:  1.00D+00  1.02D+00  8.10D-01  9.82D-01  1.07D+00
                    CP:  1.29D+00  3.00D+00  3.00D+00  3.00D+00  2.72D+00
                    CP:  1.40D+00  1.35D+00  2.25D+00  2.80D+00  3.00D+00
                    CP:  2.52D+00
 E= -2900.77692344613     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 7.50D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.77692344613     IErMin=17 ErrMin= 7.50D-08
 ErrMax= 7.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-12 BMatP= 4.14D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.400D-05 0.131D-04-0.472D-04-0.965D-04-0.103D-02-0.335D-02
 Coeff-Com:  0.120D-01 0.220D-01-0.159D-01-0.359D-01-0.175D-01 0.204D+00
 Coeff-Com:  0.244D+00-0.600D+00-0.702D+00 0.502D+00 0.139D+01
 Coeff:      0.400D-05 0.131D-04-0.472D-04-0.965D-04-0.103D-02-0.335D-02
 Coeff:      0.120D-01 0.220D-01-0.159D-01-0.359D-01-0.175D-01 0.204D+00
 Coeff:      0.244D+00-0.600D+00-0.702D+00 0.502D+00 0.139D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.40D-08 MaxDP=1.32D-06 DE=-7.28D-12 OVMax= 5.37D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.44D-09    CP:  1.00D+00  1.02D+00  8.10D-01  9.83D-01  1.07D+00
                    CP:  1.28D+00  3.00D+00  3.00D+00  3.00D+00  2.72D+00
                    CP:  1.41D+00  1.38D+00  2.34D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.18D+00
 E= -2900.77692344614     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 2.19D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.77692344614     IErMin=18 ErrMin= 2.19D-08
 ErrMax= 2.19D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-13 BMatP= 1.78D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.227D-06 0.418D-04 0.440D-04 0.183D-03-0.157D-02-0.514D-02
 Coeff-Com:  0.592D-02 0.216D-01-0.365D-02-0.307D-01-0.356D-01 0.553D-01
 Coeff-Com:  0.256D+00 0.544D-01-0.553D+00-0.283D+00 0.666D+00 0.853D+00
 Coeff:      0.227D-06 0.418D-04 0.440D-04 0.183D-03-0.157D-02-0.514D-02
 Coeff:      0.592D-02 0.216D-01-0.365D-02-0.307D-01-0.356D-01 0.553D-01
 Coeff:      0.256D+00 0.544D-01-0.553D+00-0.283D+00 0.666D+00 0.853D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.62D-09 MaxDP=5.28D-07 DE=-1.55D-11 OVMax= 2.11D-06

 Error on total polarization charges =  0.01348
 SCF Done:  E(UBHandHLYP) =  -2900.77692345     A.U. after   18 cycles
            NFock= 18  Conv=0.56D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.896614566293D+03 PE=-1.084873702999D+04 EE= 3.064834810006D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Thu May 20 05:11:36 2021, MaxMem=  4294967296 cpu:      7045.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.86121221D+02


 **** Warning!!: The largest beta MO coefficient is  0.86086190D+02

 Leave Link  801 at Thu May 20 05:11:36 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Thu May 20 05:11:43 2021, MaxMem=  4294967296 cpu:        77.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu May 20 05:11:43 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     246
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu May 20 05:25:53 2021, MaxMem=  4294967296 cpu:      9788.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 850000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.30D+02 1.97D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 1.05D+01 4.57D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 2.44D-01 8.06D-02.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 2.83D-03 3.67D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 3.01D-05 4.37D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 2.82D-07 3.72D-05.
     98 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 2.33D-09 2.60D-06.
     32 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 2.00D-11 2.89D-07.
      3 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 1.80D-13 3.01D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 3.53D-15 2.62D-09.
      2 vectors produced by pass 10 Test12= 7.11D-14 1.00D-09 XBig12= 4.81D-16 1.27D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   750 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.26 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu May 20 06:33:12 2021, MaxMem=  4294967296 cpu:     49116.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     246
 Leave Link  701 at Thu May 20 06:33:47 2021, MaxMem=  4294967296 cpu:       422.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu May 20 06:33:47 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu May 20 06:43:06 2021, MaxMem=  4294967296 cpu:      6858.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 9.52680343D-01 6.31001498D-02-3.17354709D+00
 Polarizability= 1.97346285D+02 4.66207402D+00 1.63697471D+02
                 4.44383320D+00-6.69069633D+00 1.67726334D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000133400    0.000319654    0.000076440
      2        6           0.000060410    0.000032991   -0.000040655
      3        6           0.000046542    0.000011687    0.000032698
      4        1          -0.000003533    0.000008667   -0.000002974
      5        1          -0.000002320   -0.000005053   -0.000014643
      6        1          -0.000018413    0.000033550   -0.000031032
      7        7          -0.000213267   -0.000225681   -0.000020336
      8        1          -0.000011645    0.000031940    0.000000977
      9        1           0.000090867    0.000125750   -0.000025548
     10        1          -0.000074822   -0.000030164    0.000032620
     11        8          -0.000102700   -0.000091079    0.000036333
     12        1          -0.000000324   -0.000068067    0.000030385
     13        8           0.000357543    0.000066861   -0.000252391
     14        1           0.000001714    0.000010538    0.000007753
     15        6          -0.000004793   -0.000030973   -0.000013278
     16        8           0.000055301   -0.000069861    0.000073150
     17        1          -0.000069154    0.000052235    0.000062468
     18        1          -0.000006190    0.000019621    0.000002625
     19        1           0.000011830    0.000018495   -0.000022042
     20        6           0.000257621   -0.000073570   -0.000000308
     21        1           0.000086073   -0.000176898    0.000073317
     22        7          -0.000018180    0.000355797    0.000031973
     23        6          -0.000046578   -0.000155079   -0.000129882
     24        1           0.000005460   -0.000014654    0.000051663
     25        8          -0.000084534    0.000041905   -0.000037643
     26        1           0.000002380    0.000022457   -0.000017649
     27        8          -0.000000482   -0.000007999   -0.000005672
     28        8          -0.000194604   -0.000374188   -0.000340444
     29        1           0.000364889    0.000142257   -0.000215709
     30        1          -0.000109787    0.000139238    0.000559999
     31       29          -0.000247946   -0.000005085   -0.000062965
     32       17           0.000012172   -0.000093385    0.000110982
     33        1          -0.000008266   -0.000010134    0.000030855
     34        1          -0.000001868   -0.000001773    0.000018933
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000559999 RMS     0.000130824
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu May 20 06:43:06 2021, MaxMem=  4294967296 cpu:         8.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000578425 RMS     0.000119277
 Search for a local minimum.
 Step number   7 out of a maximum of  184
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11928D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  1  0  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00039   0.00067   0.00108   0.00119   0.00161
     Eigenvalues ---    0.00209   0.00223   0.00242   0.00251   0.00314
     Eigenvalues ---    0.00419   0.00536   0.00650   0.00839   0.01026
     Eigenvalues ---    0.01192   0.01287   0.01373   0.01563   0.01666
     Eigenvalues ---    0.01832   0.02037   0.02615   0.02968   0.03278
     Eigenvalues ---    0.03394   0.03650   0.03789   0.04218   0.04344
     Eigenvalues ---    0.04500   0.04686   0.04747   0.04812   0.04846
     Eigenvalues ---    0.04913   0.05233   0.05343   0.05737   0.06023
     Eigenvalues ---    0.06150   0.06462   0.06781   0.07084   0.07801
     Eigenvalues ---    0.08181   0.08573   0.09558   0.10279   0.11474
     Eigenvalues ---    0.12112   0.12955   0.13258   0.13627   0.14701
     Eigenvalues ---    0.15036   0.15641   0.16856   0.17195   0.17508
     Eigenvalues ---    0.17973   0.18927   0.20478   0.23313   0.24751
     Eigenvalues ---    0.24925   0.28036   0.30027   0.30615   0.32077
     Eigenvalues ---    0.34393   0.34898   0.35466   0.35739   0.35827
     Eigenvalues ---    0.36023   0.36299   0.36509   0.36613   0.37175
     Eigenvalues ---    0.39230   0.44170   0.47034   0.47474   0.47954
     Eigenvalues ---    0.48598   0.51547   0.54589   0.55871   0.56061
     Eigenvalues ---    0.57151   0.57522   0.58039   0.87304   0.89237
     Eigenvalues ---    1.04562
 RFO step:  Lambda=-2.64006067D-05 EMin= 3.90265528D-04
 Quintic linear search produced a step of  0.02256.
 Iteration  1 RMS(Cart)=  0.00903180 RMS(Int)=  0.00031614
 Iteration  2 RMS(Cart)=  0.00033709 RMS(Int)=  0.00014693
 Iteration  3 RMS(Cart)=  0.00000022 RMS(Int)=  0.00014693
 ITry= 1 IFail=0 DXMaxC= 7.17D-02 DCOld= 1.00D+10 DXMaxT= 4.83D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86558  -0.00006   0.00000  -0.00035  -0.00035   2.86523
    R2        2.47957   0.00018   0.00000   0.00002   0.00002   2.47959
    R3        2.27312   0.00041   0.00000   0.00061   0.00066   2.27378
    R4        2.88600   0.00002   0.00000   0.00008   0.00008   2.88609
    R5        2.78127  -0.00033   0.00000  -0.00064  -0.00070   2.78058
    R6        2.05180  -0.00001   0.00000  -0.00007  -0.00007   2.05173
    R7        2.04728   0.00001   0.00000  -0.00002  -0.00002   2.04726
    R8        2.04867  -0.00001   0.00000  -0.00002  -0.00002   2.04865
    R9        2.04713  -0.00001   0.00000  -0.00001  -0.00001   2.04711
   R10        1.90741  -0.00001   0.00000   0.00000   0.00000   1.90741
   R11        1.90557   0.00001   0.00000   0.00002   0.00002   1.90560
   R12        3.87011  -0.00006   0.00000  -0.00095  -0.00098   3.86913
   R13        1.80835   0.00002   0.00000   0.00004   0.00004   1.80839
   R14        3.71679   0.00000  -0.00004   0.00066   0.00063   3.71743
   R15        2.04745  -0.00001   0.00000   0.00000   0.00000   2.04745
   R16        2.04903  -0.00001   0.00000  -0.00005  -0.00005   2.04898
   R17        2.05108   0.00000   0.00000  -0.00002  -0.00002   2.05106
   R18        2.87703   0.00001   0.00000   0.00011   0.00011   2.87715
   R19        2.28740  -0.00004   0.00000  -0.00003  -0.00003   2.28738
   R20        1.90364  -0.00002   0.00000  -0.00005  -0.00005   1.90359
   R21        2.86527   0.00003   0.00000   0.00004   0.00004   2.86531
   R22        2.46452  -0.00005   0.00000   0.00009   0.00009   2.46461
   R23        1.92389   0.00014   0.00002   0.00045   0.00051   1.92440
   R24        3.68452   0.00003   0.00023   0.00816   0.00843   3.69295
   R25        2.77287   0.00013   0.00000  -0.00013  -0.00014   2.77274
   R26        3.82760   0.00019  -0.00003  -0.00074  -0.00081   3.82679
   R27        2.05512   0.00001   0.00000   0.00003   0.00003   2.05515
   R28        1.80795  -0.00001   0.00000  -0.00002  -0.00002   1.80793
   R29        4.43209  -0.00001  -0.00006  -0.00177  -0.00183   4.43026
   R30        1.80264   0.00002   0.00000   0.00004   0.00004   1.80268
   R31        1.80312   0.00000   0.00000  -0.00001  -0.00001   1.80311
   R32        1.79939   0.00008   0.00001   0.00009   0.00010   1.79949
   R33        1.81056   0.00033   0.00001   0.00060   0.00066   1.81122
   R34        4.38732  -0.00013   0.00002  -0.00010  -0.00008   4.38724
    A1        2.05365  -0.00010   0.00001  -0.00009  -0.00008   2.05357
    A2        2.14057   0.00014  -0.00002   0.00027   0.00025   2.14081
    A3        2.08853  -0.00004   0.00001  -0.00017  -0.00016   2.08837
    A4        1.91759   0.00005   0.00001  -0.00015  -0.00015   1.91744
    A5        1.90483  -0.00007  -0.00001  -0.00017  -0.00022   1.90461
    A6        1.88334   0.00004   0.00000   0.00048   0.00050   1.88384
    A7        1.93905  -0.00003   0.00001  -0.00039  -0.00035   1.93869
    A8        1.90494   0.00001   0.00000   0.00003   0.00002   1.90496
    A9        1.91324   0.00001  -0.00001   0.00023   0.00023   1.91348
   A10        1.92935  -0.00001   0.00000  -0.00003  -0.00003   1.92931
   A11        1.90433   0.00001   0.00000  -0.00009  -0.00009   1.90424
   A12        1.93945   0.00007   0.00000   0.00025   0.00026   1.93970
   A13        1.90391  -0.00001   0.00000  -0.00014  -0.00014   1.90377
   A14        1.90381  -0.00003   0.00000   0.00003   0.00003   1.90384
   A15        1.88209  -0.00003   0.00000  -0.00002  -0.00002   1.88207
   A16        1.91250   0.00020  -0.00002   0.00166   0.00164   1.91414
   A17        1.91060  -0.00005   0.00001  -0.00032  -0.00027   1.91033
   A18        2.04805  -0.00016   0.00000  -0.00214  -0.00222   2.04583
   A19        1.85403  -0.00005   0.00000  -0.00031  -0.00032   1.85371
   A20        1.83090  -0.00006   0.00000   0.00089   0.00091   1.83181
   A21        1.89727   0.00013   0.00000   0.00041   0.00045   1.89772
   A22        1.97642   0.00009   0.00000   0.00018   0.00019   1.97661
   A23        2.53051  -0.00015   0.00000  -0.00411  -0.00421   2.52630
   A24        1.89635   0.00001   0.00000   0.00001   0.00001   1.89636
   A25        1.86413  -0.00001   0.00000   0.00004   0.00005   1.86418
   A26        1.89999   0.00000   0.00000  -0.00005  -0.00005   1.89994
   A27        1.90436   0.00001   0.00000   0.00013   0.00013   1.90449
   A28        1.93891  -0.00002   0.00000  -0.00003  -0.00003   1.93888
   A29        1.95770   0.00002   0.00000  -0.00010  -0.00010   1.95760
   A30        2.11758   0.00007   0.00000   0.00015   0.00015   2.11773
   A31        2.07813  -0.00017   0.00000  -0.00015  -0.00015   2.07799
   A32        2.08677   0.00009  -0.00001   0.00001   0.00000   2.08677
   A33        2.78842   0.00013   0.00022   0.00655   0.00689   2.79532
   A34        1.87032   0.00015  -0.00001   0.00088   0.00084   1.87117
   A35        1.92413  -0.00011   0.00001   0.00063   0.00065   1.92478
   A36        1.92244  -0.00025   0.00006  -0.00086  -0.00072   1.92173
   A37        1.91878  -0.00040   0.00003  -0.00204  -0.00203   1.91675
   A38        1.86145   0.00001  -0.00006  -0.00097  -0.00092   1.86053
   A39        1.96347   0.00058  -0.00004   0.00225   0.00205   1.96551
   A40        1.99646  -0.00018  -0.00001  -0.00029  -0.00030   1.99616
   A41        1.97316  -0.00016   0.00000  -0.00007  -0.00007   1.97309
   A42        1.91259   0.00008   0.00000  -0.00015  -0.00015   1.91243
   A43        1.87001   0.00035   0.00000  -0.00002  -0.00002   1.86999
   A44        1.82169  -0.00002   0.00000   0.00042   0.00042   1.82211
   A45        1.88073  -0.00006   0.00000   0.00017   0.00018   1.88091
   A46        1.97096   0.00010  -0.00001   0.00034   0.00033   1.97129
   A47        2.22602  -0.00002  -0.00002  -0.00181  -0.00182   2.22420
   A48        1.97370   0.00001   0.00001   0.00235   0.00236   1.97606
   A49        1.85829   0.00000   0.00000  -0.00001   0.00000   1.85829
   A50        2.28464  -0.00016  -0.00276  -0.04177  -0.04492   2.23972
   A51        1.73627  -0.00038  -0.00067  -0.01154  -0.01277   1.72350
   A52        1.85681   0.00039  -0.00051   0.00348   0.00167   1.85848
   A53        2.53647   0.00002   0.00045   0.00736   0.00815   2.54462
   A54        1.61717  -0.00009   0.00003  -0.00098  -0.00096   1.61621
   A55        1.70307  -0.00013   0.00003  -0.00156  -0.00145   1.70161
   A56        1.58904  -0.00004   0.00007   0.00187   0.00194   1.59098
   A57        1.65972  -0.00003   0.00002  -0.00079  -0.00070   1.65902
   A58        1.60266   0.00004  -0.00001   0.00173   0.00172   1.60438
   A59        3.20621  -0.00014   0.00010   0.00089   0.00098   3.20719
   A60        2.91805   0.00016  -0.00005   0.00220   0.00201   2.92006
    D1       -1.29220  -0.00009   0.00003  -0.00339  -0.00334  -1.29554
    D2        2.86090  -0.00004   0.00002  -0.00270  -0.00267   2.85823
    D3        0.78297  -0.00003   0.00003  -0.00316  -0.00311   0.77986
    D4        1.81742  -0.00008   0.00002  -0.00323  -0.00323   1.81418
    D5       -0.31267  -0.00003   0.00001  -0.00254  -0.00256  -0.31523
    D6       -2.39060  -0.00003   0.00002  -0.00300  -0.00300  -2.39360
    D7       -0.08550  -0.00004  -0.00002  -0.00192  -0.00196  -0.08746
    D8        3.08708  -0.00005  -0.00001  -0.00208  -0.00207   3.08501
    D9       -2.96996   0.00001   0.00029  -0.00701  -0.00661  -2.97657
   D10        0.13904   0.00002   0.00028  -0.00685  -0.00650   0.13254
   D11       -1.10950   0.00004   0.00000   0.00048   0.00050  -1.10900
   D12        3.07998   0.00006   0.00000   0.00074   0.00076   3.08074
   D13        1.00699   0.00004   0.00000   0.00066   0.00069   1.00767
   D14        1.00010  -0.00003   0.00001  -0.00009  -0.00010   0.99999
   D15       -1.09361  -0.00001   0.00001   0.00016   0.00015  -1.09346
   D16        3.11659  -0.00003   0.00001   0.00009   0.00008   3.11667
   D17        3.11184  -0.00003   0.00000  -0.00003  -0.00003   3.11181
   D18        1.01813  -0.00002   0.00000   0.00023   0.00023   1.01836
   D19       -1.05486  -0.00003   0.00001   0.00015   0.00016  -1.05470
   D20       -1.65528   0.00000   0.00000  -0.00179  -0.00179  -1.65707
   D21        2.60115  -0.00002   0.00001  -0.00218  -0.00219   2.59896
   D22        0.42901  -0.00003  -0.00001  -0.00079  -0.00084   0.42817
   D23        2.51081   0.00001  -0.00001  -0.00123  -0.00123   2.50958
   D24        0.48405  -0.00002   0.00000  -0.00162  -0.00163   0.48242
   D25       -1.68809  -0.00003  -0.00002  -0.00023  -0.00028  -1.68837
   D26        0.40396   0.00001  -0.00001  -0.00118  -0.00118   0.40278
   D27       -1.62280  -0.00001  -0.00001  -0.00156  -0.00158  -1.62438
   D28        2.48825  -0.00002  -0.00002  -0.00017  -0.00023   2.48801
   D29        3.02048  -0.00006   0.00001   0.00367   0.00372   3.02420
   D30        1.41132  -0.00008   0.00001   0.00214   0.00219   1.41351
   D31       -1.13567   0.00005  -0.00001   0.00515   0.00514  -1.13053
   D32       -2.74483   0.00003  -0.00001   0.00362   0.00361  -2.74122
   D33        0.84166   0.00002  -0.00001   0.00540   0.00541   0.84707
   D34       -0.76750   0.00000  -0.00001   0.00387   0.00388  -0.76362
   D35       -3.01978  -0.00008   0.00092  -0.01401  -0.01310  -3.03288
   D36        3.13995   0.00009   0.00002  -0.00068  -0.00066   3.13928
   D37        0.99313  -0.00011   0.00002  -0.00037  -0.00035   0.99278
   D38       -1.10499   0.00001   0.00001  -0.00044  -0.00042  -1.10541
   D39        1.05245   0.00010   0.00002  -0.00064  -0.00062   1.05182
   D40       -1.09437  -0.00011   0.00002  -0.00033  -0.00031  -1.09468
   D41        3.09070   0.00001   0.00002  -0.00040  -0.00038   3.09032
   D42       -1.08413   0.00009   0.00002  -0.00072  -0.00070  -1.08483
   D43        3.05224  -0.00012   0.00002  -0.00041  -0.00038   3.05185
   D44        0.95412   0.00000   0.00002  -0.00048  -0.00046   0.95366
   D45       -2.47740   0.00003   0.00003   0.00312   0.00314  -2.47426
   D46       -0.27578  -0.00002   0.00003   0.00281   0.00283  -0.27295
   D47        1.71588   0.00004   0.00003   0.00319   0.00322   1.71910
   D48        0.70482   0.00004   0.00002   0.00293   0.00295   0.70777
   D49        2.90644  -0.00002   0.00002   0.00262   0.00264   2.90908
   D50       -1.38508   0.00005   0.00002   0.00300   0.00302  -1.38206
   D51        3.12305   0.00001  -0.00001   0.00017   0.00017   3.12322
   D52       -0.05825   0.00001   0.00000   0.00037   0.00037  -0.05788
   D53       -2.84585   0.00011  -0.00059  -0.00671  -0.00717  -2.85302
   D54        1.34610   0.00037  -0.00062  -0.00683  -0.00731   1.33879
   D55       -0.78729  -0.00010  -0.00056  -0.00776  -0.00805  -0.79534
   D56        2.86388   0.00023  -0.00354  -0.03997  -0.04251   2.82136
   D57        0.74260   0.00018   0.00094  -0.00192  -0.00136   0.74124
   D58       -1.45791   0.00006   0.00002  -0.00073  -0.00069  -1.45860
   D59        2.60984   0.00013   0.00003  -0.00029  -0.00025   2.60959
   D60        0.65831   0.00002   0.00002  -0.00084  -0.00081   0.65751
   D61        0.60029  -0.00007   0.00004  -0.00052  -0.00050   0.59979
   D62       -1.61514   0.00001   0.00004  -0.00008  -0.00006  -1.61521
   D63        2.71651  -0.00010   0.00004  -0.00064  -0.00062   2.71590
   D64        2.67197   0.00005  -0.00004  -0.00168  -0.00171   2.67026
   D65        0.45654   0.00012  -0.00003  -0.00124  -0.00127   0.45527
   D66       -1.49499   0.00001  -0.00004  -0.00179  -0.00182  -1.49681
   D67       -1.09167  -0.00002  -0.00001  -0.00406  -0.00401  -1.09569
   D68        0.51275   0.00002  -0.00001  -0.00217  -0.00213   0.51062
   D69       -3.11563  -0.00007  -0.00001  -0.00411  -0.00413  -3.11976
   D70       -1.51121  -0.00004   0.00000  -0.00223  -0.00225  -1.51346
   D71        1.06257   0.00007   0.00002  -0.00228  -0.00224   1.06033
   D72        2.66700   0.00010   0.00002  -0.00040  -0.00036   2.66664
   D73        0.76460   0.00009  -0.00002   0.00470   0.00461   0.76922
   D74       -2.15345  -0.00006   0.00004   0.00250   0.00261  -2.15084
   D75        2.46937  -0.00003   0.00001   0.00320   0.00321   2.47258
   D76       -1.60465   0.00010  -0.00001   0.00362   0.00354  -1.60111
   D77        1.76049  -0.00006   0.00004   0.00142   0.00154   1.76202
   D78        0.10012  -0.00003   0.00002   0.00211   0.00214   0.10226
   D79       -0.22243   0.00002  -0.00113   0.02365   0.02260  -0.19984
   D80       -2.62784   0.00022   0.00327   0.07853   0.08199  -2.54585
         Item               Value     Threshold  Converged?
 Maximum Force            0.000578     0.000450     NO 
 RMS     Force            0.000119     0.000300     YES
 Maximum Displacement     0.071707     0.001800     NO 
 RMS     Displacement     0.009029     0.001200     NO 
 Predicted change in Energy=-1.420185D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu May 20 06:43:16 2021, MaxMem=  4294967296 cpu:       105.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.138826   -1.522689    0.259631
      2          6           0       -2.716210   -0.345297    1.020741
      3          6           0       -3.872900    0.265358    0.232284
      4          1           0       -3.520510    0.666408   -0.710404
      5          1           0       -4.315736    1.065553    0.814394
      6          1           0       -4.644438   -0.469847    0.038092
      7          7           0       -1.653752    0.645469    1.254486
      8          1           0       -3.088471   -0.712401    1.972301
      9          1           0       -1.246794    0.498548    2.166409
     10          1           0       -2.054875    1.570508    1.270950
     11          8           0       -2.833176   -2.635914    0.241497
     12          1           0       -3.616599   -2.601486    0.789981
     13          8           0       -1.099696   -1.459298   -0.343657
     14          1           0        4.199977   -0.350386   -1.717740
     15          6           0        3.885813   -0.786102   -0.776809
     16          8           0        1.090224   -0.322675    1.439003
     17          1           0        1.827145    1.023585   -1.707681
     18          1           0        3.518411   -1.788821   -0.964477
     19          1           0        4.768007   -0.842795   -0.147083
     20          6           0        2.264967   -0.410106    1.160672
     21          1           0        1.489583   -0.568008   -1.599683
     22          7           0        1.647261    0.277782   -1.054882
     23          6           0        2.800153    0.089953   -0.166940
     24          1           0        3.991509   -0.948007    1.725427
     25          8           0        3.089664   -0.904541    2.041803
     26          1           0        3.208658    1.072237    0.058852
     27          8           0        0.845861    2.582636    0.903189
     28          8           0        0.931963   -2.385293   -2.053044
     29          1           0        0.789524   -2.761268   -2.916254
     30          1           0        0.082095   -2.391826   -1.609969
     31         29           0       -0.066949    0.639827   -0.039385
     32         17           0       -1.067953    1.846720   -1.751503
     33          1           0        0.934698    2.791082    1.829824
     34          1           0        0.553976    3.382581    0.472700
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516216   0.000000
     3  C    2.490958   1.527251   0.000000
     4  H    2.764447   2.160395   1.083366   0.000000
     5  H    3.427200   2.142793   1.084098   1.765421   0.000000
     6  H    2.726838   2.167757   1.083285   1.764805   1.751612
     7  N    2.434326   1.471418   2.472650   2.710354   2.730625
     8  H    2.119347   1.085731   2.144528   3.047078   2.451133
     9  H    2.918378   2.045438   3.269809   3.670697   3.401154
    10  H    3.255408   2.042126   2.467278   2.625119   2.361126
    11  O    1.312144   2.422360   3.081962   3.504837   4.028282
    12  H    1.904963   2.440151   2.931809   3.597154   3.733171
    13  O    1.203231   2.390752   3.316143   3.242448   4.249573
    14  H    6.742753   7.438612   8.327850   7.852039   8.996331
    15  C    6.157357   6.856544   7.894394   7.547703   8.557217
    16  O    3.641115   3.829412   5.141454   5.182384   5.616202
    17  H    5.107128   5.473591   6.068681   5.451564   6.640603
    18  H    5.794273   6.700399   7.764236   7.459163   8.525591
    19  H    6.952123   7.591101   8.719930   8.443609   9.331700
    20  C    4.630671   4.983564   6.244323   6.175075   6.753009
    21  H    4.187340   4.960334   5.727724   5.235994   6.496001
    22  N    4.393643   4.871993   5.668256   5.193800   6.298581
    23  C    5.213070   5.659531   6.687285   6.370121   7.249186
    24  H    6.329284   6.771510   8.096336   8.060400   8.596205
    25  O    5.558359   5.921444   7.288368   7.330547   7.760654
    26  H    5.947230   6.167552   7.129488   6.785143   7.562236
    27  O    5.116270   4.612479   5.299679   5.033965   5.380661
    28  O    3.939835   5.188343   5.944357   5.562381   6.904266
    29  H    4.493946   5.798880   6.388423   5.932211   7.390939
    30  H    3.030395   4.351945   5.108474   4.810486   6.096879
    31  Cu   3.009745   3.018762   3.833966   3.518247   4.354581
    32  Cl   4.067474   3.899619   3.782043   2.914114   4.212143
    33  H    5.524553   4.880638   5.660779   5.551205   5.619218
    34  H    5.599844   4.989142   5.419604   5.037734   5.403653
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.415808   0.000000
     8  H    2.494200   2.101782   0.000000
     9  H    4.124501   1.009359   2.212657   0.000000
    10  H    3.519776   1.008399   2.602285   1.613673   0.000000
    11  O    2.830881   3.631069   2.600146   4.005840   4.399945
    12  H    2.483077   3.822466   2.290293   4.137722   4.480608
    13  O    3.699992   2.700200   3.142728   3.186727   3.563572
    14  H    9.017810   6.640181   8.177342   6.743487   7.193419
    15  C    8.574920   6.071436   7.496911   6.054462   6.711088
    16  O    5.905130   2.915605   4.230577   2.581701   3.674783
    17  H    6.867273   4.586289   6.381159   4.973262   4.923560
    18  H    8.329281   6.131952   7.309872   6.143426   6.880678
    19  H    9.421650   6.739311   8.138367   6.582497   7.374724
    20  C    7.000259   4.059483   5.423045   3.764256   4.753528
    21  H    6.349658   4.415808   5.808485   4.775851   5.037556
    22  N    6.429542   4.045376   5.707141   4.336013   4.559216
    23  C    7.468423   4.708113   6.316329   4.689270   5.275497
    24  H    8.812225   5.884720   7.088199   5.452229   6.565686
    25  O    8.001259   5.051969   6.181512   4.559501   5.760760
    26  H    8.003098   5.025406   6.819095   4.962053   5.424227
    27  O    6.341090   3.181838   5.242064   3.212219   3.094175
    28  O    6.256039   5.177953   5.930081   5.555836   5.968124
    29  H    6.595962   5.913588   6.567699   6.372319   6.662399
    30  H    5.361923   4.521441   5.070071   4.937737   5.344757
    31  Cu   4.710710   2.047457   3.873628   2.505498   2.556364
    32  Cl   4.621729   3.289702   4.949577   4.147239   3.191478
    33  H    6.706021   3.410975   5.336720   3.182437   3.277146
    34  H    6.484874   3.602365   5.681998   3.798561   3.275197
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.956959   0.000000
    13  O    2.175266   2.987395   0.000000
    14  H    7.650326   8.512049   5.586083   0.000000
    15  C    7.042980   7.876333   5.049368   1.083466   0.000000
    16  O    4.709370   5.269572   3.043934   4.431293   3.597208
    17  H    6.237774   7.000986   4.073287   2.741940   2.894755
    18  H    6.520322   7.392355   4.671286   1.760974   1.084273
    19  H    7.819479   8.618160   5.903275   1.741288   1.085373
    20  C    5.638277   6.287478   3.832071   3.468874   2.553889
    21  H    5.133461   5.993214   3.012701   2.721679   2.542952
    22  N    5.499504   6.277095   3.327020   2.711150   2.494050
    23  C    6.271489   7.023834   4.200028   2.135038   1.522521
    24  H    7.185221   7.841707   5.519320   3.500858   2.509695
    25  O    6.427969   7.029982   4.852722   3.959046   2.931289
    26  H    7.091368   7.785559   5.013243   2.482509   2.147159
    27  O    6.419222   6.841161   4.655861   5.169331   4.838605
    28  O    4.416334   5.368328   2.811959   3.864349   3.593245
    29  H    4.807396   5.759828   3.447105   4.345110   4.250354
    30  H    3.462125   4.414074   1.967177   4.597396   4.211980
    31  Cu   4.296672   4.877907   2.359126   4.690848   4.266309
    32  Cl   5.213643   5.721999   3.593438   5.707846   5.693995
    33  H    6.794994   7.132697   5.189269   5.754657   5.319762
    34  H    6.910031   7.300919   5.181202   5.659187   5.480906
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.501012   0.000000
    18  H    3.717847   3.364871   0.000000
    19  H    4.038846   3.816741   1.767650   0.000000
    20  C    1.210427   3.236450   2.826347   2.857035   0.000000
    21  H    3.074620   1.630577   2.451532   3.596334   2.871535
    22  N    2.624938   1.007337   2.789304   3.437855   2.400715
    23  C    2.381842   2.047510   2.163735   2.177811   1.516258
    24  H    2.981700   4.511971   2.857687   2.029855   1.894527
    25  O    2.167878   4.401165   3.162830   2.758962   1.304217
    26  H    2.887621   2.243120   3.054308   2.478169   2.074102
    27  O    2.964395   3.195340   5.453469   5.312238   3.322147
    28  O    4.058797   3.541339   2.868879   4.552715   4.000779
    29  H    5.000541   4.106388   3.493123   5.213172   4.932162
    30  H    3.820202   3.836637   3.548034   5.147553   4.045813
    31  Cu   2.109760   2.553052   4.428197   5.058316   2.824947
    32  Cl   4.420784   3.010160   5.905192   6.623147   4.968137
    33  H    3.142039   4.053942   5.954763   5.639812   3.530579
    34  H    3.866551   3.455413   6.131618   5.999665   4.217258
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.018347   0.000000
    23  C    2.050185   1.467270   0.000000
    24  H    4.178563   3.837731   2.465308   0.000000
    25  O    3.991733   3.614951   2.439545   0.956718   0.000000
    26  H    2.897648   2.075940   1.087538   2.733443   2.802481
    27  O    4.074960   3.128680   3.343337   4.799648   4.300174
    28  O    1.954226   2.932566   3.629651   5.069857   4.859637
    29  H    2.652137   3.665548   4.441938   5.923329   5.772383
    30  H    2.303788   3.143990   3.953404   5.337884   4.959126
    31  Cu   2.513203   2.025050   2.922140   4.701793   4.084191
    32  Cl   3.520646   3.212356   4.534238   6.745198   6.264534
    33  H    4.832485   3.891781   3.842277   4.830712   4.283275
    34  H    4.558211   3.628851   4.036812   5.669211   5.222184
                   26         27         28         29         30
    26  H    0.000000
    27  O    2.928655   0.000000
    28  O    4.647361   5.781613   0.000000
    29  H    5.422105   6.568761   0.952249   0.000000
    30  H    4.955814   5.625351   0.958454   1.530791   0.000000
    31  Cu   3.305485   2.344392   3.768820   4.536229   3.417583
    32  Cl   4.708143   3.354347   4.690472   5.102981   4.394077
    33  H    3.355841   0.953937   6.470822   7.305815   6.278666
    34  H    3.543487   0.954164   6.307981   7.020496   6.156619
                   31         32         33         34
    31  Cu   0.000000
    32  Cl   2.321626   0.000000
    33  H    3.020784   4.210503   0.000000
    34  H    2.858404   3.152237   1.528596   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.51D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.135341    1.512279   -0.291215
      2          6           0       -2.715964    0.326657   -1.036928
      3          6           0       -3.875269   -0.269583   -0.241311
      4          1           0       -3.524939   -0.659081    0.706973
      5          1           0       -4.320255   -1.076079   -0.812993
      6          1           0       -4.644554    0.470672   -0.057657
      7          7           0       -1.656564   -0.670614   -1.256457
      8          1           0       -3.086268    0.682156   -1.993645
      9          1           0       -1.248403   -0.537281   -2.169930
     10          1           0       -2.060693   -1.594479   -1.260833
     11          8           0       -2.826065    2.627903   -0.288615
     12          1           0       -3.609160    2.588661   -0.837243
     13          8           0       -1.096903    1.453614    0.313740
     14          1           0        4.198027    0.346009    1.707030
     15          6           0        3.886034    0.770068    0.760070
     16          8           0        1.090707    0.286024   -1.451660
     17          1           0        1.820727   -1.020240    1.713436
     18          1           0        3.521761    1.776408    0.933947
     19          1           0        4.768908    0.815425    0.130379
     20          6           0        2.265508    0.373361   -1.173544
     21          1           0        1.488452    0.570850    1.583791
     22          7           0        1.643799   -0.282690    1.050530
     23          6           0        2.798003   -0.110560    0.161112
     24          1           0        3.994246    0.898003   -1.744025
     25          8           0        3.092514    0.853228   -2.060545
     26          1           0        3.203476   -1.097113   -0.051127
     27          8           0        0.836428   -2.611016   -0.877082
     28          8           0        0.936413    2.395866    2.012238
     29          1           0        0.794517    2.783864    2.870202
     30          1           0        0.086922    2.399214    1.568404
     31         29           0       -0.070778   -0.652760    0.038550
     32         17           0       -1.077078   -1.833281    1.765883
     33          1           0        0.925319   -2.832178   -1.800761
     34          1           0        0.541589   -3.404152   -0.436134
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5025808      0.2984536      0.2668037
 Leave Link  202 at Thu May 20 06:43:16 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1986.6716634812 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2511
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.24D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     165
 GePol: Fraction of low-weight points (<1% of avg)   =       6.57%
 GePol: Cavity surface area                          =    331.762 Ang**2
 GePol: Cavity volume                                =    357.918 Ang**3
 Leave Link  301 at Thu May 20 06:43:17 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  1.07D-05  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   534   534   534   534   534 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Thu May 20 06:43:22 2021, MaxMem=  4294967296 cpu:        69.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu May 20 06:43:23 2021, MaxMem=  4294967296 cpu:         5.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-12741.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997    0.002119    0.000341    0.000867 Ang=   0.27 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.39065639442    
 Leave Link  401 at Thu May 20 06:43:37 2021, MaxMem=  4294967296 cpu:       163.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 850000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    18915363.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for    150.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.26D-15 for   2171    621.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for    463.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.64D-12 for   1323   1244.
 E= -2900.77636889970    
 DIIS: error= 1.14D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.77636889970     IErMin= 1 ErrMin= 1.14D-03
 ErrMax= 1.14D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-03 BMatP= 1.90D-03
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.448 Goal=   None    Shift=    0.000
 Gap=     0.447 Goal=   None    Shift=    0.000
 GapD=    0.447 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.12D-04 MaxDP=1.54D-02              OVMax= 8.95D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.10D-04    CP:  1.00D+00
 E= -2900.77691571477     Delta-E=       -0.000546815075 Rises=F Damp=F
 DIIS: error= 2.07D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.77691571477     IErMin= 2 ErrMin= 2.07D-04
 ErrMax= 2.07D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-05 BMatP= 1.90D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03
 Coeff-Com: -0.123D+00 0.112D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.123D+00 0.112D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.73D-05 MaxDP=1.66D-03 DE=-5.47D-04 OVMax= 2.26D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.92D-05    CP:  1.00D+00  1.09D+00
 E= -2900.77693333635     Delta-E=       -0.000017621577 Rises=F Damp=F
 DIIS: error= 4.42D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.77693333635     IErMin= 3 ErrMin= 4.42D-05
 ErrMax= 4.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-06 BMatP= 4.45D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.491D-01 0.380D+00 0.669D+00
 Coeff:     -0.491D-01 0.380D+00 0.669D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.38D-06 MaxDP=5.39D-04 DE=-1.76D-05 OVMax= 3.79D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.21D-06    CP:  1.00D+00  1.09D+00  1.04D+00
 E= -2900.77693462408     Delta-E=       -0.000001287734 Rises=F Damp=F
 DIIS: error= 3.30D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.77693462408     IErMin= 4 ErrMin= 3.30D-05
 ErrMax= 3.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-06 BMatP= 8.90D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.361D-02-0.666D-01 0.354D+00 0.709D+00
 Coeff:      0.361D-02-0.666D-01 0.354D+00 0.709D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.60D-06 MaxDP=2.97D-04 DE=-1.29D-06 OVMax= 2.16D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.05D-06    CP:  1.00D+00  1.09D+00  1.11D+00  8.21D-01
 E= -2900.77693513623     Delta-E=       -0.000000512145 Rises=F Damp=F
 DIIS: error= 1.44D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.77693513623     IErMin= 5 ErrMin= 1.44D-05
 ErrMax= 1.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-07 BMatP= 2.96D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.494D-02-0.602D-01 0.141D+00 0.363D+00 0.551D+00
 Coeff:      0.494D-02-0.602D-01 0.141D+00 0.363D+00 0.551D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=7.56D-07 MaxDP=9.35D-05 DE=-5.12D-07 OVMax= 7.46D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.53D-07    CP:  1.00D+00  1.09D+00  1.12D+00  8.45D-01  9.35D-01
 E= -2900.77693519232     Delta-E=       -0.000000056097 Rises=F Damp=F
 DIIS: error= 9.02D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.77693519232     IErMin= 6 ErrMin= 9.02D-06
 ErrMax= 9.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-08 BMatP= 2.77D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.181D-02-0.180D-01-0.558D-02 0.300D-01 0.260D+00 0.731D+00
 Coeff:      0.181D-02-0.180D-01-0.558D-02 0.300D-01 0.260D+00 0.731D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=4.71D-07 MaxDP=6.28D-05 DE=-5.61D-08 OVMax= 8.88D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.42D-07    CP:  1.00D+00  1.09D+00  1.13D+00  8.77D-01  1.00D+00
                    CP:  1.19D+00
 E= -2900.77693523230     Delta-E=       -0.000000039971 Rises=F Damp=F
 DIIS: error= 8.19D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.77693523230     IErMin= 7 ErrMin= 8.19D-06
 ErrMax= 8.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-08 BMatP= 5.44D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.251D-03 0.454D-02-0.255D-01-0.517D-01-0.955D-02 0.224D+00
 Coeff-Com:  0.859D+00
 Coeff:     -0.251D-03 0.454D-02-0.255D-01-0.517D-01-0.955D-02 0.224D+00
 Coeff:      0.859D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.28D-07 MaxDP=3.30D-05 DE=-4.00D-08 OVMax= 9.70D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.42D-07    CP:  1.00D+00  1.09D+00  1.13D+00  8.76D-01  1.07D+00
                    CP:  1.31D+00  1.43D+00
 E= -2900.77693526821     Delta-E=       -0.000000035914 Rises=F Damp=F
 DIIS: error= 7.62D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.77693526821     IErMin= 8 ErrMin= 7.62D-06
 ErrMax= 7.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 2.49D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.162D-02 0.175D-01-0.609D-02-0.458D-01-0.218D+00-0.510D+00
 Coeff-Com:  0.409D+00 0.136D+01
 Coeff:     -0.162D-02 0.175D-01-0.609D-02-0.458D-01-0.218D+00-0.510D+00
 Coeff:      0.409D+00 0.136D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=6.13D-07 MaxDP=6.74D-05 DE=-3.59D-08 OVMax= 1.98D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.34D-07    CP:  1.00D+00  1.09D+00  1.13D+00  8.87D-01  1.14D+00
                    CP:  1.62D+00  2.59D+00  2.32D+00
 E= -2900.77693533165     Delta-E=       -0.000000063441 Rises=F Damp=F
 DIIS: error= 6.31D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.77693533165     IErMin= 9 ErrMin= 6.31D-06
 ErrMax= 6.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 2.00D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.960D-03-0.137D-01 0.366D-01 0.960D-01 0.112D+00-0.737D-01
 Coeff-Com: -0.153D+01-0.802D+00 0.317D+01
 Coeff:      0.960D-03-0.137D-01 0.366D-01 0.960D-01 0.112D+00-0.737D-01
 Coeff:     -0.153D+01-0.802D+00 0.317D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.67D-06 MaxDP=1.87D-04 DE=-6.34D-08 OVMax= 5.53D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.27D-06    CP:  1.00D+00  1.09D+00  1.13D+00  9.06D-01  1.27D+00
                    CP:  2.26D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2900.77693544082     Delta-E=       -0.000000109170 Rises=F Damp=F
 DIIS: error= 2.68D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.77693544082     IErMin=10 ErrMin= 2.68D-06
 ErrMax= 2.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-09 BMatP= 1.25D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-02-0.142D-01 0.193D-01 0.637D-01 0.151D+00 0.177D+00
 Coeff-Com: -0.872D+00-0.982D+00 0.147D+01 0.982D+00
 Coeff:      0.115D-02-0.142D-01 0.193D-01 0.637D-01 0.151D+00 0.177D+00
 Coeff:     -0.872D+00-0.982D+00 0.147D+01 0.982D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=8.40D-07 MaxDP=9.23D-05 DE=-1.09D-07 OVMax= 2.75D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.81D-07    CP:  1.00D+00  1.09D+00  1.13D+00  9.15D-01  1.36D+00
                    CP:  2.53D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
 E= -2900.77693545954     Delta-E=       -0.000000018717 Rises=F Damp=F
 DIIS: error= 8.71D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.77693545954     IErMin=11 ErrMin= 8.71D-07
 ErrMax= 8.71D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-10 BMatP= 3.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.596D-04 0.101D-02-0.378D-02-0.932D-02-0.771D-02 0.131D-01
 Coeff-Com:  0.187D+00 0.683D-01-0.413D+00 0.745D-01 0.109D+01
 Coeff:     -0.596D-04 0.101D-02-0.378D-02-0.932D-02-0.771D-02 0.131D-01
 Coeff:      0.187D+00 0.683D-01-0.413D+00 0.745D-01 0.109D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.78D-07 MaxDP=1.68D-05 DE=-1.87D-08 OVMax= 5.26D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.90D-08    CP:  1.00D+00  1.09D+00  1.13D+00  9.17D-01  1.38D+00
                    CP:  2.60D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  1.23D+00
 E= -2900.77693546051     Delta-E=       -0.000000000975 Rises=F Damp=F
 DIIS: error= 6.52D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.77693546051     IErMin=12 ErrMin= 6.52D-07
 ErrMax= 6.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 3.24D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.142D-03 0.183D-02-0.295D-02-0.876D-02-0.201D-01-0.152D-01
 Coeff-Com:  0.135D+00 0.131D+00-0.255D+00-0.104D+00 0.207D+00 0.930D+00
 Coeff:     -0.142D-03 0.183D-02-0.295D-02-0.876D-02-0.201D-01-0.152D-01
 Coeff:      0.135D+00 0.131D+00-0.255D+00-0.104D+00 0.207D+00 0.930D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.99D-08 MaxDP=3.88D-06 DE=-9.75D-10 OVMax= 8.30D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.64D-08    CP:  1.00D+00  1.09D+00  1.13D+00  9.18D-01  1.38D+00
                    CP:  2.61D+00  3.00D+00  3.00D+00  3.00D+00  1.72D+00
                    CP:  1.25D+00  1.22D+00
 E= -2900.77693546067     Delta-E=       -0.000000000156 Rises=F Damp=F
 DIIS: error= 5.97D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.77693546067     IErMin=13 ErrMin= 5.97D-07
 ErrMax= 5.97D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-11 BMatP= 1.23D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.155D-04-0.279D-03 0.111D-02 0.275D-02 0.208D-02-0.436D-02
 Coeff-Com: -0.582D-01-0.226D-01 0.134D+00-0.264D-01-0.364D+00 0.305D-01
 Coeff-Com:  0.131D+01
 Coeff:      0.155D-04-0.279D-03 0.111D-02 0.275D-02 0.208D-02-0.436D-02
 Coeff:     -0.582D-01-0.226D-01 0.134D+00-0.264D-01-0.364D+00 0.305D-01
 Coeff:      0.131D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.28D-08 MaxDP=2.89D-06 DE=-1.56D-10 OVMax= 9.38D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.83D-08    CP:  1.00D+00  1.09D+00  1.14D+00  9.18D-01  1.38D+00
                    CP:  2.61D+00  3.00D+00  3.00D+00  3.00D+00  1.73D+00
                    CP:  1.28D+00  1.46D+00  1.63D+00
 E= -2900.77693546098     Delta-E=       -0.000000000312 Rises=F Damp=F
 DIIS: error= 5.05D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.77693546098     IErMin=14 ErrMin= 5.05D-07
 ErrMax= 5.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-11 BMatP= 8.21D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-03-0.177D-02 0.307D-02 0.885D-02 0.199D-01 0.116D-01
 Coeff-Com: -0.143D+00-0.132D+00 0.283D+00 0.869D-01-0.324D+00-0.842D+00
 Coeff-Com:  0.458D+00 0.157D+01
 Coeff:      0.134D-03-0.177D-02 0.307D-02 0.885D-02 0.199D-01 0.116D-01
 Coeff:     -0.143D+00-0.132D+00 0.283D+00 0.869D-01-0.324D+00-0.842D+00
 Coeff:      0.458D+00 0.157D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=4.95D-08 MaxDP=4.73D-06 DE=-3.12D-10 OVMax= 1.65D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.52D-08    CP:  1.00D+00  1.09D+00  1.14D+00  9.19D-01  1.38D+00
                    CP:  2.62D+00  3.00D+00  3.00D+00  3.00D+00  1.75D+00
                    CP:  1.32D+00  1.75D+00  2.54D+00  2.63D+00
 E= -2900.77693546117     Delta-E=       -0.000000000191 Rises=F Damp=F
 DIIS: error= 3.35D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.77693546117     IErMin=15 ErrMin= 3.35D-07
 ErrMax= 3.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-11 BMatP= 5.86D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.332D-04-0.392D-03 0.238D-03 0.102D-02 0.540D-02 0.798D-02
 Coeff-Com: -0.405D-02-0.276D-01-0.105D-01 0.545D-01 0.192D+00-0.317D+00
 Coeff-Com: -0.102D+01 0.598D+00 0.152D+01
 Coeff:      0.332D-04-0.392D-03 0.238D-03 0.102D-02 0.540D-02 0.798D-02
 Coeff:     -0.405D-02-0.276D-01-0.105D-01 0.545D-01 0.192D+00-0.317D+00
 Coeff:     -0.102D+01 0.598D+00 0.152D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.74D-08 MaxDP=5.55D-06 DE=-1.91D-10 OVMax= 1.97D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.65D-08    CP:  1.00D+00  1.09D+00  1.14D+00  9.19D-01  1.38D+00
                    CP:  2.62D+00  3.00D+00  3.00D+00  3.00D+00  1.76D+00
                    CP:  1.34D+00  2.00D+00  3.00D+00  3.00D+00  2.01D+00
 E= -2900.77693546138     Delta-E=       -0.000000000209 Rises=F Damp=F
 DIIS: error= 1.24D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.77693546138     IErMin=16 ErrMin= 1.24D-07
 ErrMax= 1.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 2.97D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.442D-04 0.611D-03-0.131D-02-0.355D-02-0.627D-02-0.728D-03
 Coeff-Com:  0.656D-01 0.455D-01-0.139D+00-0.984D-02 0.262D+00 0.217D+00
 Coeff-Com: -0.790D+00-0.411D+00 0.870D+00 0.901D+00
 Coeff:     -0.442D-04 0.611D-03-0.131D-02-0.355D-02-0.627D-02-0.728D-03
 Coeff:      0.656D-01 0.455D-01-0.139D+00-0.984D-02 0.262D+00 0.217D+00
 Coeff:     -0.790D+00-0.411D+00 0.870D+00 0.901D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.02D-08 MaxDP=2.94D-06 DE=-2.09D-10 OVMax= 1.04D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.91D-09    CP:  1.00D+00  1.09D+00  1.14D+00  9.19D-01  1.39D+00
                    CP:  2.63D+00  3.00D+00  3.00D+00  3.00D+00  1.77D+00
                    CP:  1.36D+00  2.12D+00  3.00D+00  3.00D+00  2.72D+00
                    CP:  1.63D+00
 E= -2900.77693546140     Delta-E=       -0.000000000017 Rises=F Damp=F
 DIIS: error= 3.83D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.77693546140     IErMin=17 ErrMin= 3.83D-08
 ErrMax= 3.83D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-12 BMatP= 1.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.231D-04 0.310D-03-0.578D-03-0.162D-02-0.329D-02-0.162D-02
 Coeff-Com:  0.276D-01 0.214D-01-0.539D-01-0.120D-01 0.768D-01 0.132D+00
 Coeff-Com: -0.162D+00-0.250D+00 0.126D+00 0.341D+00 0.761D+00
 Coeff:     -0.231D-04 0.310D-03-0.578D-03-0.162D-02-0.329D-02-0.162D-02
 Coeff:      0.276D-01 0.214D-01-0.539D-01-0.120D-01 0.768D-01 0.132D+00
 Coeff:     -0.162D+00-0.250D+00 0.126D+00 0.341D+00 0.761D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=6.14D-09 MaxDP=8.70D-07 DE=-1.73D-11 OVMax= 1.56D-06

 Error on total polarization charges =  0.01348
 SCF Done:  E(UBHandHLYP) =  -2900.77693546     A.U. after   17 cycles
            NFock= 17  Conv=0.61D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.896613864985D+03 PE=-1.084902738482D+04 EE= 3.064964920890D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Thu May 20 06:53:13 2021, MaxMem=  4294967296 cpu:      7029.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.85934030D+02


 **** Warning!!: The largest beta MO coefficient is  0.85911862D+02

 Leave Link  801 at Thu May 20 06:53:13 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Thu May 20 06:53:19 2021, MaxMem=  4294967296 cpu:        69.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu May 20 06:53:19 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     245
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu May 20 07:07:16 2021, MaxMem=  4294967296 cpu:      9645.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 850000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.30D+02 1.98D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 1.05D+01 4.30D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 2.45D-01 8.12D-02.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 2.84D-03 3.69D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 3.03D-05 4.28D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 2.84D-07 3.73D-05.
     98 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 2.35D-09 2.58D-06.
     33 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 2.02D-11 2.93D-07.
      3 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 1.83D-13 3.03D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 3.65D-15 2.79D-09.
      3 vectors produced by pass 10 Test12= 7.11D-14 1.00D-09 XBig12= 6.92D-16 1.86D-09.
      3 vectors produced by pass 11 Test12= 7.11D-14 1.00D-09 XBig12= 2.70D-15 2.89D-09.
      3 vectors produced by pass 12 Test12= 7.11D-14 1.00D-09 XBig12= 1.06D-15 1.71D-09.
      3 vectors produced by pass 13 Test12= 7.11D-14 1.00D-09 XBig12= 1.50D-15 2.23D-09.
      3 vectors produced by pass 14 Test12= 7.11D-14 1.00D-09 XBig12= 3.43D-15 3.10D-09.
      3 vectors produced by pass 15 Test12= 7.11D-14 1.00D-09 XBig12= 1.26D-15 1.70D-09.
      1 vectors produced by pass 16 Test12= 7.11D-14 1.00D-09 XBig12= 4.66D-16 1.27D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-15
 Solved reduced A of dimension   768 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.28 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu May 20 08:15:51 2021, MaxMem=  4294967296 cpu:     50050.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     245
 Leave Link  701 at Thu May 20 08:16:25 2021, MaxMem=  4294967296 cpu:       417.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu May 20 08:16:26 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu May 20 08:25:49 2021, MaxMem=  4294967296 cpu:      6871.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 9.22758004D-01 1.26454428D-02-3.16285835D+00
 Polarizability= 1.97333297D+02 4.61610665D+00 1.63640032D+02
                 4.46551847D+00-6.67749339D+00 1.67851824D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000011852   -0.000008696   -0.000013523
      2        6          -0.000006279   -0.000011090   -0.000003072
      3        6           0.000003515   -0.000010464    0.000002901
      4        1           0.000000692   -0.000000699   -0.000000134
      5        1          -0.000000651   -0.000007606    0.000005739
      6        1          -0.000000329   -0.000010215    0.000002191
      7        7          -0.000008222    0.000022082    0.000007168
      8        1          -0.000006561   -0.000019446   -0.000000306
      9        1          -0.000007612   -0.000023026   -0.000004288
     10        1          -0.000003743   -0.000003183    0.000007281
     11        8           0.000005931    0.000002554   -0.000010439
     12        1           0.000011082    0.000007448   -0.000026704
     13        8          -0.000043571   -0.000009646    0.000002374
     14        1           0.000000829    0.000008853   -0.000000014
     15        6           0.000001175    0.000004230    0.000006058
     16        8           0.000023322   -0.000012402    0.000019459
     17        1           0.000001993    0.000020221    0.000000375
     18        1           0.000001628    0.000006322   -0.000006746
     19        1          -0.000000172    0.000008611   -0.000000525
     20        6           0.000015998   -0.000003497    0.000006073
     21        1           0.000006684    0.000023623    0.000020870
     22        7          -0.000000864   -0.000019025   -0.000018442
     23        6           0.000006538   -0.000004147    0.000010574
     24        1           0.000003367   -0.000003983   -0.000008501
     25        8          -0.000004131   -0.000003787   -0.000007530
     26        1          -0.000005357   -0.000004151    0.000003524
     27        8           0.000001699    0.000006230    0.000018301
     28        8          -0.000119501   -0.000049152   -0.000049590
     29        1           0.000082866    0.000027720   -0.000073416
     30        1           0.000053724    0.000048505    0.000095270
     31       29          -0.000021676    0.000017473   -0.000011341
     32       17          -0.000001437    0.000005284    0.000004419
     33        1          -0.000001290   -0.000004642    0.000007598
     34        1          -0.000001501   -0.000000296    0.000014396
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000119501 RMS     0.000023850
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu May 20 08:25:49 2021, MaxMem=  4294967296 cpu:         6.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000089901 RMS     0.000020092
 Search for a local minimum.
 Step number   8 out of a maximum of  184
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .20092D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.20D-05 DEPred=-1.42D-05 R= 8.46D-01
 TightC=F SS=  1.41D+00  RLast= 1.11D-01 DXNew= 8.1229D-01 3.3220D-01
 Trust test= 8.46D-01 RLast= 1.11D-01 DXMaxT set to 4.83D-01
 ITU=  1  0 -1  1  0  1  1  0
     Eigenvalues ---    0.00035   0.00066   0.00098   0.00123   0.00175
     Eigenvalues ---    0.00209   0.00240   0.00252   0.00276   0.00307
     Eigenvalues ---    0.00429   0.00521   0.00642   0.00832   0.01016
     Eigenvalues ---    0.01204   0.01304   0.01372   0.01576   0.01664
     Eigenvalues ---    0.01832   0.02029   0.02605   0.02948   0.03275
     Eigenvalues ---    0.03397   0.03626   0.03775   0.04235   0.04339
     Eigenvalues ---    0.04506   0.04693   0.04747   0.04812   0.04847
     Eigenvalues ---    0.04916   0.05226   0.05331   0.05723   0.06027
     Eigenvalues ---    0.06149   0.06435   0.06803   0.07093   0.07799
     Eigenvalues ---    0.08185   0.08602   0.09565   0.10306   0.11446
     Eigenvalues ---    0.12138   0.12948   0.13256   0.13564   0.14756
     Eigenvalues ---    0.15082   0.15639   0.16855   0.17209   0.17428
     Eigenvalues ---    0.17975   0.18910   0.20487   0.23368   0.24743
     Eigenvalues ---    0.24920   0.27914   0.30032   0.30620   0.32063
     Eigenvalues ---    0.34402   0.34924   0.35453   0.35733   0.35833
     Eigenvalues ---    0.36026   0.36317   0.36518   0.36613   0.37229
     Eigenvalues ---    0.39152   0.44102   0.47055   0.47471   0.47978
     Eigenvalues ---    0.48581   0.51374   0.54459   0.55853   0.56059
     Eigenvalues ---    0.57151   0.57515   0.58006   0.87237   0.89054
     Eigenvalues ---    1.03110
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7
 RFO step:  Lambda=-1.56347522D-07.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  1.20D-05 SmlDif=  1.00D-05
 RMS Error=  0.8687652758D-04 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.12182   -0.12182
 Iteration  1 RMS(Cart)=  0.00391104 RMS(Int)=  0.00003158
 Iteration  2 RMS(Cart)=  0.00002992 RMS(Int)=  0.00001951
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001951
 ITry= 1 IFail=0 DXMaxC= 3.01D-02 DCOld= 1.00D+10 DXMaxT= 4.83D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86523  -0.00001  -0.00004   0.00000  -0.00004   2.86520
    R2        2.47959  -0.00002   0.00000  -0.00004  -0.00003   2.47956
    R3        2.27378  -0.00004   0.00008  -0.00011  -0.00002   2.27376
    R4        2.88609  -0.00001   0.00001  -0.00005  -0.00004   2.88604
    R5        2.78058   0.00002  -0.00008   0.00016   0.00007   2.78065
    R6        2.05173   0.00001  -0.00001   0.00004   0.00003   2.05176
    R7        2.04726   0.00000   0.00000   0.00000  -0.00001   2.04726
    R8        2.04865   0.00000   0.00000   0.00000   0.00000   2.04865
    R9        2.04711   0.00000   0.00000   0.00001   0.00001   2.04712
   R10        1.90741  -0.00001   0.00000   0.00000   0.00000   1.90741
   R11        1.90560   0.00000   0.00000   0.00001   0.00001   1.90561
   R12        3.86913   0.00003  -0.00012   0.00038   0.00026   3.86939
   R13        1.80839  -0.00002   0.00000  -0.00003  -0.00002   1.80837
   R14        3.71743   0.00000   0.00008  -0.00173  -0.00165   3.71578
   R15        2.04745   0.00000   0.00000   0.00000   0.00000   2.04745
   R16        2.04898   0.00000  -0.00001   0.00002   0.00002   2.04899
   R17        2.05106   0.00000   0.00000   0.00000  -0.00001   2.05105
   R18        2.87715   0.00000   0.00001   0.00000   0.00001   2.87716
   R19        2.28738  -0.00002   0.00000  -0.00001  -0.00001   2.28736
   R20        1.90359   0.00001  -0.00001   0.00004   0.00003   1.90362
   R21        2.86531   0.00000   0.00001  -0.00005  -0.00005   2.86526
   R22        2.46461  -0.00001   0.00001   0.00000   0.00001   2.46462
   R23        1.92440  -0.00002   0.00006  -0.00005   0.00001   1.92441
   R24        3.69295   0.00001   0.00103  -0.00064   0.00039   3.69334
   R25        2.77274   0.00005  -0.00002   0.00000  -0.00001   2.77272
   R26        3.82679   0.00004  -0.00010   0.00029   0.00018   3.82697
   R27        2.05515  -0.00001   0.00000  -0.00003  -0.00003   2.05512
   R28        1.80793   0.00001   0.00000   0.00002   0.00001   1.80795
   R29        4.43026   0.00001  -0.00022  -0.00006  -0.00028   4.42998
   R30        1.80268   0.00000   0.00001  -0.00002  -0.00002   1.80266
   R31        1.80311   0.00000   0.00000   0.00000   0.00000   1.80310
   R32        1.79949   0.00004   0.00001   0.00005   0.00006   1.79955
   R33        1.81122   0.00001   0.00008  -0.00006   0.00003   1.81124
   R34        4.38724   0.00000  -0.00001   0.00000  -0.00001   4.38723
    A1        2.05357   0.00000  -0.00001  -0.00003  -0.00004   2.05353
    A2        2.14081   0.00000   0.00003   0.00002   0.00006   2.14087
    A3        2.08837   0.00000  -0.00002   0.00001  -0.00001   2.08835
    A4        1.91744  -0.00001  -0.00002   0.00009   0.00007   1.91751
    A5        1.90461   0.00000  -0.00003   0.00006   0.00003   1.90464
    A6        1.88384   0.00000   0.00006  -0.00022  -0.00016   1.88368
    A7        1.93869   0.00001  -0.00004   0.00014   0.00010   1.93879
    A8        1.90496   0.00000   0.00000  -0.00005  -0.00005   1.90491
    A9        1.91348   0.00000   0.00003  -0.00002   0.00000   1.91348
   A10        1.92931   0.00000   0.00000   0.00005   0.00004   1.92936
   A11        1.90424   0.00000  -0.00001   0.00002   0.00001   1.90424
   A12        1.93970  -0.00001   0.00003  -0.00009  -0.00006   1.93965
   A13        1.90377   0.00000  -0.00002   0.00005   0.00003   1.90380
   A14        1.90384   0.00000   0.00000   0.00001   0.00001   1.90385
   A15        1.88207   0.00000   0.00000  -0.00004  -0.00004   1.88203
   A16        1.91414  -0.00001   0.00020  -0.00040  -0.00020   1.91394
   A17        1.91033   0.00000  -0.00003   0.00003   0.00001   1.91034
   A18        2.04583   0.00000  -0.00027   0.00023  -0.00005   2.04578
   A19        1.85371   0.00000  -0.00004   0.00004   0.00000   1.85371
   A20        1.83181   0.00000   0.00011  -0.00029  -0.00018   1.83164
   A21        1.89772   0.00000   0.00006   0.00036   0.00042   1.89814
   A22        1.97661  -0.00002   0.00002  -0.00006  -0.00004   1.97657
   A23        2.52630   0.00001  -0.00051   0.00066   0.00014   2.52643
   A24        1.89636   0.00000   0.00000  -0.00006  -0.00006   1.89630
   A25        1.86418   0.00000   0.00001   0.00000   0.00000   1.86418
   A26        1.89994   0.00000  -0.00001   0.00000   0.00000   1.89994
   A27        1.90449   0.00000   0.00002  -0.00002   0.00000   1.90448
   A28        1.93888   0.00000   0.00000   0.00008   0.00008   1.93896
   A29        1.95760   0.00000  -0.00001   0.00000  -0.00002   1.95759
   A30        2.11773   0.00005   0.00002   0.00008   0.00010   2.11783
   A31        2.07799  -0.00001  -0.00002   0.00007   0.00005   2.07803
   A32        2.08677  -0.00004   0.00000  -0.00014  -0.00014   2.08663
   A33        2.79532   0.00004   0.00084   0.00256   0.00341   2.79873
   A34        1.87117   0.00001   0.00010  -0.00021  -0.00011   1.87106
   A35        1.92478  -0.00003   0.00008  -0.00010  -0.00002   1.92476
   A36        1.92173  -0.00003  -0.00009  -0.00011  -0.00018   1.92154
   A37        1.91675  -0.00003  -0.00025   0.00040   0.00016   1.91691
   A38        1.86053  -0.00002  -0.00011  -0.00014  -0.00024   1.86029
   A39        1.96551   0.00009   0.00025   0.00015   0.00037   1.96588
   A40        1.99616  -0.00005  -0.00004  -0.00003  -0.00007   1.99609
   A41        1.97309  -0.00003  -0.00001  -0.00001  -0.00001   1.97308
   A42        1.91243   0.00002  -0.00002  -0.00007  -0.00009   1.91234
   A43        1.86999   0.00009   0.00000   0.00017   0.00017   1.87017
   A44        1.82211  -0.00001   0.00005  -0.00007  -0.00002   1.82209
   A45        1.88091  -0.00001   0.00002   0.00001   0.00003   1.88094
   A46        1.97129  -0.00001   0.00004  -0.00013  -0.00009   1.97120
   A47        2.22420   0.00001  -0.00022   0.00022  -0.00001   2.22419
   A48        1.97606   0.00000   0.00029   0.00029   0.00058   1.97664
   A49        1.85829   0.00000   0.00000   0.00003   0.00002   1.85832
   A50        2.23972  -0.00004  -0.00547  -0.00423  -0.00975   2.22997
   A51        1.72350  -0.00004  -0.00156  -0.00149  -0.00314   1.72036
   A52        1.85848   0.00008   0.00020   0.00042   0.00045   1.85893
   A53        2.54462   0.00004   0.00099   0.00311   0.00414   2.54876
   A54        1.61621   0.00003  -0.00012   0.00106   0.00094   1.61715
   A55        1.70161   0.00000  -0.00018   0.00041   0.00025   1.70186
   A56        1.59098   0.00000   0.00024  -0.00016   0.00008   1.59106
   A57        1.65902   0.00000  -0.00009  -0.00022  -0.00030   1.65872
   A58        1.60438   0.00000   0.00021   0.00000   0.00021   1.60459
   A59        3.20719   0.00002   0.00012   0.00090   0.00102   3.20822
   A60        2.92006   0.00000   0.00024  -0.00023  -0.00001   2.92005
    D1       -1.29554   0.00002  -0.00041   0.00182   0.00142  -1.29412
    D2        2.85823   0.00001  -0.00032   0.00155   0.00123   2.85946
    D3        0.77986   0.00000  -0.00038   0.00168   0.00130   0.78116
    D4        1.81418   0.00001  -0.00039   0.00190   0.00150   1.81568
    D5       -0.31523   0.00000  -0.00031   0.00163   0.00131  -0.31392
    D6       -2.39360   0.00000  -0.00037   0.00175   0.00138  -2.39222
    D7       -0.08746   0.00001  -0.00024   0.00085   0.00061  -0.08685
    D8        3.08501   0.00001  -0.00025   0.00078   0.00053   3.08554
    D9       -2.97657   0.00001  -0.00081   0.00686   0.00607  -2.97051
   D10        0.13254   0.00001  -0.00079   0.00693   0.00615   0.13869
   D11       -1.10900   0.00000   0.00006   0.00011   0.00017  -1.10883
   D12        3.08074   0.00000   0.00009   0.00000   0.00010   3.08084
   D13        1.00767   0.00000   0.00008   0.00009   0.00018   1.00785
   D14        0.99999   0.00000  -0.00001   0.00034   0.00032   1.00031
   D15       -1.09346   0.00000   0.00002   0.00023   0.00025  -1.09321
   D16        3.11667   0.00000   0.00001   0.00032   0.00033   3.11699
   D17        3.11181   0.00001   0.00000   0.00036   0.00036   3.11217
   D18        1.01836   0.00000   0.00003   0.00026   0.00029   1.01865
   D19       -1.05470   0.00001   0.00002   0.00035   0.00036  -1.05433
   D20       -1.65707   0.00000  -0.00022   0.00110   0.00088  -1.65619
   D21        2.59896   0.00000  -0.00027   0.00126   0.00100   2.59996
   D22        0.42817  -0.00001  -0.00010   0.00056   0.00045   0.42862
   D23        2.50958   0.00000  -0.00015   0.00086   0.00071   2.51029
   D24        0.48242   0.00000  -0.00020   0.00102   0.00083   0.48325
   D25       -1.68837   0.00000  -0.00003   0.00032   0.00028  -1.68808
   D26        0.40278   0.00000  -0.00014   0.00085   0.00071   0.40348
   D27       -1.62438   0.00000  -0.00019   0.00101   0.00082  -1.62356
   D28        2.48801  -0.00001  -0.00003   0.00031   0.00028   2.48829
   D29        3.02420   0.00001   0.00045  -0.00178  -0.00131   3.02288
   D30        1.41351   0.00000   0.00027  -0.00194  -0.00167   1.41184
   D31       -1.13053  -0.00001   0.00063  -0.00237  -0.00174  -1.13227
   D32       -2.74122  -0.00001   0.00044  -0.00253  -0.00209  -2.74331
   D33        0.84707   0.00000   0.00066  -0.00231  -0.00165   0.84542
   D34       -0.76362   0.00000   0.00047  -0.00247  -0.00200  -0.76562
   D35       -3.03288   0.00000  -0.00160  -0.01098  -0.01259  -3.04547
   D36        3.13928   0.00003  -0.00008   0.00011   0.00003   3.13931
   D37        0.99278  -0.00003  -0.00004  -0.00010  -0.00014   0.99264
   D38       -1.10541   0.00000  -0.00005  -0.00005  -0.00010  -1.10552
   D39        1.05182   0.00003  -0.00008   0.00014   0.00006   1.05188
   D40       -1.09468  -0.00003  -0.00004  -0.00007  -0.00010  -1.09479
   D41        3.09032   0.00000  -0.00005  -0.00002  -0.00007   3.09025
   D42       -1.08483   0.00003  -0.00009   0.00011   0.00002  -1.08481
   D43        3.05185  -0.00003  -0.00005  -0.00010  -0.00015   3.05171
   D44        0.95366   0.00000  -0.00006  -0.00005  -0.00011   0.95355
   D45       -2.47426   0.00000   0.00038  -0.00023   0.00016  -2.47410
   D46       -0.27295  -0.00001   0.00035  -0.00012   0.00022  -0.27272
   D47        1.71910   0.00001   0.00039  -0.00007   0.00032   1.71942
   D48        0.70777   0.00000   0.00036  -0.00023   0.00013   0.70789
   D49        2.90908  -0.00001   0.00032  -0.00013   0.00020   2.90927
   D50       -1.38206   0.00001   0.00037  -0.00008   0.00029  -1.38177
   D51        3.12322   0.00000   0.00002  -0.00013  -0.00011   3.12311
   D52       -0.05788   0.00000   0.00004  -0.00012  -0.00008  -0.05796
   D53       -2.85302   0.00002  -0.00087   0.00767   0.00682  -2.84620
   D54        1.33879   0.00006  -0.00089   0.00769   0.00682   1.34561
   D55       -0.79534  -0.00002  -0.00098   0.00736   0.00643  -0.78891
   D56        2.82136   0.00006  -0.00518  -0.01639  -0.02144   2.79992
   D57        0.74124   0.00000  -0.00017  -0.01289  -0.01309   0.72815
   D58       -1.45860   0.00001  -0.00008  -0.00116  -0.00124  -1.45984
   D59        2.60959   0.00002  -0.00003  -0.00124  -0.00127   2.60832
   D60        0.65751   0.00000  -0.00010  -0.00125  -0.00134   0.65617
   D61        0.59979  -0.00002  -0.00006  -0.00123  -0.00129   0.59849
   D62       -1.61521   0.00000  -0.00001  -0.00132  -0.00132  -1.61653
   D63        2.71590  -0.00002  -0.00008  -0.00132  -0.00139   2.71450
   D64        2.67026   0.00000  -0.00021  -0.00104  -0.00125   2.66901
   D65        0.45527   0.00002  -0.00015  -0.00113  -0.00128   0.45399
   D66       -1.49681   0.00000  -0.00022  -0.00113  -0.00135  -1.49817
   D67       -1.09569   0.00000  -0.00049   0.00190   0.00142  -1.09427
   D68        0.51062   0.00000  -0.00026   0.00188   0.00163   0.51225
   D69       -3.11976   0.00001  -0.00050   0.00227   0.00177  -3.11799
   D70       -1.51346   0.00001  -0.00027   0.00226   0.00198  -1.51148
   D71        1.06033   0.00000  -0.00027   0.00178   0.00152   1.06185
   D72        2.66664   0.00000  -0.00004   0.00177   0.00173   2.66837
   D73        0.76922   0.00000   0.00056   0.00062   0.00117   0.77039
   D74       -2.15084   0.00000   0.00032   0.00085   0.00118  -2.14966
   D75        2.47258   0.00000   0.00039   0.00108   0.00147   2.47405
   D76       -1.60111   0.00000   0.00043  -0.00018   0.00024  -1.60086
   D77        1.76202   0.00000   0.00019   0.00005   0.00025   1.76227
   D78        0.10226   0.00000   0.00026   0.00028   0.00054   0.10280
   D79       -0.19984   0.00002   0.00275   0.00634   0.00910  -0.19074
   D80       -2.54585   0.00004   0.00999   0.01188   0.02190  -2.52395
         Item               Value     Threshold  Converged?
 Maximum Force            0.000090     0.000450     YES
 RMS     Force            0.000020     0.000300     YES
 Maximum Displacement     0.030064     0.001800     NO 
 RMS     Displacement     0.003917     0.001200     NO 
 Predicted change in Energy=-6.533353D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu May 20 08:26:01 2021, MaxMem=  4294967296 cpu:       125.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.137515   -1.523690    0.261041
      2          6           0       -2.715782   -0.346076    1.021099
      3          6           0       -3.872289    0.263680    0.231726
      4          1           0       -3.519653    0.664178   -0.711102
      5          1           0       -4.315657    1.064111    0.813104
      6          1           0       -4.643506   -0.471926    0.037756
      7          7           0       -1.653797    0.645201    1.255058
      8          1           0       -3.088470   -0.712930    1.972607
      9          1           0       -1.246992    0.498233    2.167042
     10          1           0       -2.055377    1.570047    1.271675
     11          8           0       -2.832199   -2.636669    0.241887
     12          1           0       -3.616768   -2.601705    0.788675
     13          8           0       -1.097353   -1.460752   -0.340491
     14          1           0        4.199528   -0.354785   -1.716798
     15          6           0        3.885475   -0.788794   -0.775043
     16          8           0        1.091649   -0.319715    1.441695
     17          1           0        1.827757    1.022409   -1.706748
     18          1           0        3.517088   -1.791466   -0.961066
     19          1           0        4.767953   -0.845355   -0.145709
     20          6           0        2.266145   -0.408413    1.162752
     21          1           0        1.489726   -0.568990   -1.598066
     22          7           0        1.647865    0.276918   -1.053570
     23          6           0        2.800971    0.089200   -0.165894
     24          1           0        3.992655   -0.946754    1.727020
     25          8           0        3.091092   -0.902126    2.044058
     26          1           0        3.210632    1.071362    0.058258
     27          8           0        0.845312    2.584746    0.900645
     28          8           0        0.929522   -2.383999   -2.058194
     29          1           0        0.778440   -2.745359   -2.926199
     30          1           0        0.082631   -2.390164   -1.609420
     31         29           0       -0.066417    0.639862   -0.038321
     32         17           0       -1.068049    1.842657   -1.752948
     33          1           0        0.934974    2.794478    1.826902
     34          1           0        0.553014    3.384070    0.469290
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516198   0.000000
     3  C    2.490983   1.527227   0.000000
     4  H    2.764441   2.160403   1.083363   0.000000
     5  H    3.427214   2.142776   1.084097   1.765439   0.000000
     6  H    2.726913   2.167700   1.083290   1.764813   1.751588
     7  N    2.434366   1.471454   2.472746   2.710639   2.730623
     8  H    2.119223   1.085747   2.144483   3.047071   2.451186
     9  H    2.917883   2.045333   3.269962   3.671000   3.401481
    10  H    3.255662   2.042168   2.467642   2.626044   2.361169
    11  O    1.312126   2.422301   3.081220   3.503765   4.027743
    12  H    1.904916   2.440013   2.930174   3.595101   3.731924
    13  O    1.203220   2.390762   3.316832   3.243489   4.250082
    14  H    6.740645   7.437585   8.326673   7.850826   8.995668
    15  C    6.155481   6.855561   7.893300   7.546598   8.556520
    16  O    3.642937   3.830682   5.142476   5.183308   5.616855
    17  H    5.106681   5.473358   6.068268   5.451095   6.640251
    18  H    5.791354   6.698268   7.762041   7.457103   8.523725
    19  H    6.950617   7.590587   8.719301   8.442913   9.331525
    20  C    4.631322   4.984330   6.244909   6.175535   6.753569
    21  H    4.186240   4.959437   5.726490   5.234624   6.494863
    22  N    4.393119   4.871734   5.667827   5.193313   6.298233
    23  C    5.212708   5.659768   6.687372   6.370097   7.249502
    24  H    6.329370   6.772168   8.096815   8.060665   8.596910
    25  O    5.559120   5.922450   7.289193   7.331178   7.761524
    26  H    5.947948   6.169163   7.130933   6.786343   7.564051
    27  O    5.117186   4.613633   5.300053   5.033809   5.381040
    28  O    3.940266   5.188778   5.942334   5.558884   6.902588
    29  H    4.489295   5.792004   6.376213   5.916519   7.378637
    30  H    3.029596   4.350752   5.106281   4.807539   6.094718
    31  Cu   3.009986   3.018870   3.833941   3.518248   4.354418
    32  Cl   4.065981   3.898835   3.780987   2.912837   4.211617
    33  H    5.526181   4.882665   5.662094   5.551878   5.620594
    34  H    5.600752   4.990342   5.420017   5.037634   5.404107
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.415868   0.000000
     8  H    2.493966   2.101829   0.000000
     9  H    4.124485   1.009359   2.212637   0.000000
    10  H    3.520031   1.008406   2.602032   1.613677   0.000000
    11  O    2.829949   3.631227   2.600353   4.005835   4.400042
    12  H    2.480732   3.822717   2.290909   4.138279   4.480485
    13  O    3.700818   2.700082   3.142326   3.185551   3.564075
    14  H    9.016176   6.640280   8.176484   6.743622   7.194428
    15  C    8.573480   6.071341   7.496082   6.054297   6.711699
    16  O    5.906455   2.916054   4.232007   2.581552   3.674763
    17  H    6.866847   4.586480   6.381093   4.973439   4.924393
    18  H    8.326711   6.130791   7.307741   6.142006   6.880209
    19  H    9.420652   6.739643   8.138071   6.582827   7.375702
    20  C    7.000923   4.060119   5.424066   3.764669   4.754127
    21  H    6.348376   4.415463   5.807780   4.775420   5.037723
    22  N    6.429083   4.045537   5.707050   4.336072   4.559929
    23  C    7.468371   4.708843   6.316812   4.689979   5.276706
    24  H    8.812625   5.885533   7.089240   5.453027   6.566607
    25  O    8.002145   5.052793   6.182870   4.560164   5.761455
    26  H    8.004351   5.027585   6.821079   4.964459   5.426962
    27  O    6.341525   3.183236   5.243893   3.214815   3.095363
    28  O    6.253612   5.179501   5.931618   5.558516   5.969265
    29  H    6.584150   5.907164   6.563693   6.369017   6.653976
    30  H    5.359963   4.520382   5.069509   4.936841   5.343694
    31  Cu   4.710797   2.047592   3.873846   2.505483   2.556814
    32  Cl   4.620369   3.290152   4.949029   4.147990   3.193349
    33  H    6.707450   3.412937   5.339593   3.185814   3.278675
    34  H    6.485272   3.604005   5.683818   3.801374   3.276921
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.956947   0.000000
    13  O    2.175232   2.987347   0.000000
    14  H    7.647785   8.510025   5.583398   0.000000
    15  C    7.041017   7.874992   5.046675   1.083465   0.000000
    16  O    4.712153   5.272864   3.044647   4.431277   3.597141
    17  H    6.237084   7.000299   4.072961   2.742638   2.895295
    18  H    6.517277   7.389856   4.667713   1.760940   1.084281
    19  H    7.818014   8.617505   5.900717   1.741288   1.085370
    20  C    5.639700   6.289604   3.831484   3.468812   2.553815
    21  H    5.132227   5.992057   3.011596   2.720847   2.542694
    22  N    5.498924   6.276679   3.326289   2.711071   2.494037
    23  C    6.271303   7.024211   4.198781   2.135038   1.522526
    24  H    7.186102   7.843639   5.517878   3.500444   2.509334
    25  O    6.429761   7.032775   4.851927   3.958820   2.931078
    26  H    7.092179   7.787060   5.012916   2.482465   2.147087
    27  O    6.420375   6.842658   4.656223   5.171326   4.840588
    28  O    4.416419   5.368501   2.812670   3.863574   3.595666
    29  H    4.804716   5.756629   3.443066   4.345266   4.255500
    30  H    3.461840   4.413747   1.966304   4.593815   4.209773
    31  Cu   4.296943   4.878183   2.359388   4.690937   4.266294
    32  Cl   5.211137   5.719106   3.592827   5.707664   5.693701
    33  H    6.797148   7.135479   5.189887   5.756125   5.321223
    34  H    6.910910   7.301958   5.181868   5.661721   5.483288
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.500835   0.000000
    18  H    3.717803   3.365676   0.000000
    19  H    4.038733   3.817085   1.767653   0.000000
    20  C    1.210420   3.236273   2.826358   2.856928   0.000000
    21  H    3.075833   1.630531   2.451614   3.596177   2.872408
    22  N    2.625204   1.007352   2.789403   3.437828   2.400840
    23  C    2.381876   2.047499   2.163799   2.177802   1.516232
    24  H    2.981682   4.511668   2.857535   2.029405   1.894478
    25  O    2.167906   4.400954   3.162778   2.758654   1.304221
    26  H    2.887746   2.242762   3.054295   2.478035   2.074053
    27  O    2.964677   3.194462   5.454868   5.314844   3.323622
    28  O    4.066543   3.540333   2.872331   4.556159   4.007992
    29  H    5.006031   4.096853   3.503120   5.220858   4.939039
    30  H    3.822849   3.834136   3.546025   5.145982   4.047222
    31  Cu   2.110059   2.553015   4.427676   5.058511   2.825296
    32  Cl   4.421073   3.010089   5.904016   6.623258   4.968447
    33  H    3.141836   4.052650   5.955750   5.641924   3.531518
    34  H    3.867005   3.455076   6.133337   6.002664   4.218843
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.018354   0.000000
    23  C    2.050291   1.467263   0.000000
    24  H    4.178942   3.837590   2.465043   0.000000
    25  O    3.992546   3.615018   2.439424   0.956724   0.000000
    26  H    2.897530   2.075944   1.087523   2.732969   2.802204
    27  O    4.074909   3.128756   3.345124   4.802099   4.302232
    28  O    1.954431   2.933559   3.633158   5.077038   4.867937
    29  H    2.646969   3.660164   4.443494   5.934527   5.783539
    30  H    2.301460   3.142014   3.952263   5.338872   4.961148
    31  Cu   2.513108   2.025147   2.922570   4.702111   4.084592
    32  Cl   3.518841   3.211986   4.534607   6.745496   6.264946
    33  H    4.832295   3.891457   3.843398   4.832826   4.284961
    34  H    4.558298   3.629352   4.038927   5.671777   5.224291
                   26         27         28         29         30
    26  H    0.000000
    27  O    2.931670   0.000000
    28  O    4.649984   5.783619   0.000000
    29  H    5.421245   6.561953   0.952281   0.000000
    30  H    4.954563   5.624219   0.958468   1.531085   0.000000
    31  Cu   3.306746   2.344244   3.770346   4.529166   3.416376
    32  Cl   4.709827   3.354579   4.684878   5.082905   4.388786
    33  H    3.357953   0.953928   6.473842   7.301114   6.278161
    34  H    3.546900   0.954161   6.308768   7.010711   6.155004
                   31         32         33         34
    31  Cu   0.000000
    32  Cl   2.321622   0.000000
    33  H    3.020631   4.211103   0.000000
    34  H    2.858679   3.153116   1.528601   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.96D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.135094    1.511414   -0.295089
      2          6           0       -2.715591    0.324385   -1.038623
      3          6           0       -3.874755   -0.270650   -0.241947
      4          1           0       -3.524409   -0.658280    0.707092
      5          1           0       -4.319555   -1.078291   -0.812154
      6          1           0       -4.644216    0.469790   -0.059755
      7          7           0       -1.656006   -0.673065   -1.256683
      8          1           0       -3.086069    0.678304   -1.995877
      9          1           0       -1.247642   -0.540535   -2.170183
     10          1           0       -2.060076   -1.596968   -1.260318
     11          8           0       -2.826776    2.626424   -0.293106
     12          1           0       -3.610740    2.585593   -0.840354
     13          8           0       -1.095874    1.454465    0.308663
     14          1           0        4.196226    0.354437    1.707931
     15          6           0        3.884552    0.775486    0.759525
     16          8           0        1.092287    0.281610   -1.453790
     17          1           0        1.820736   -1.016354    1.714884
     18          1           0        3.518654    1.781760    0.930399
     19          1           0        4.767982    0.820465    0.130592
     20          6           0        2.266663    0.371205   -1.174631
     21          1           0        1.487169    0.574195    1.582526
     22          7           0        1.643702   -0.280002    1.050652
     23          6           0        2.798443   -0.108385    0.161843
     24          1           0        3.995347    0.896584   -1.744435
     25          8           0        3.094070    0.849762   -2.061971
     26          1           0        3.205719   -1.094818   -0.047402
     27          8           0        0.837371   -2.613961   -0.870698
     28          8           0        0.931312    2.397237    2.015358
     29          1           0        0.780108    2.771646    2.877793
     30          1           0        0.085014    2.399130    1.565430
     31         29           0       -0.070265   -0.653113    0.038562
     32         17           0       -1.077344   -1.828022    1.769258
     33          1           0        0.927642   -2.837445   -1.793674
     34          1           0        0.542354   -3.406106   -0.428098
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5024402      0.2983389      0.2668801
 Leave Link  202 at Thu May 20 08:26:01 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1986.5752120840 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2509
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.41D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     163
 GePol: Fraction of low-weight points (<1% of avg)   =       6.50%
 GePol: Cavity surface area                          =    331.842 Ang**2
 GePol: Cavity volume                                =    357.913 Ang**3
 Leave Link  301 at Thu May 20 08:26:01 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  1.07D-05  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   534   534   534   534   534 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Thu May 20 08:26:06 2021, MaxMem=  4294967296 cpu:        50.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu May 20 08:26:06 2021, MaxMem=  4294967296 cpu:         5.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-12741.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000821    0.000232   -0.000173 Ang=   0.10 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.39067190362    
 Leave Link  401 at Thu May 20 08:26:18 2021, MaxMem=  4294967296 cpu:       138.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 850000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    18885243.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.99D-15 for   2501.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.61D-15 for   2217   1554.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for   2501.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.01D-12 for   1246   1243.
 E= -2900.77686875177    
 DIIS: error= 3.39D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.77686875177     IErMin= 1 ErrMin= 3.39D-04
 ErrMax= 3.39D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-04 BMatP= 2.14D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.39D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.448 Goal=   None    Shift=    0.000
 Gap=     0.447 Goal=   None    Shift=    0.000
 RMSDP=7.11D-05 MaxDP=8.02D-03              OVMax= 2.87D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.10D-05    CP:  1.00D+00
 E= -2900.77693194572     Delta-E=       -0.000063193952 Rises=F Damp=F
 DIIS: error= 6.59D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.77693194572     IErMin= 2 ErrMin= 6.59D-05
 ErrMax= 6.59D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-06 BMatP= 2.14D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D+00 0.113D+01
 Coeff:     -0.129D+00 0.113D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=9.72D-06 MaxDP=1.08D-03 DE=-6.32D-05 OVMax= 7.24D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.94D-06    CP:  1.00D+00  1.09D+00
 E= -2900.77693413048     Delta-E=       -0.000002184764 Rises=F Damp=F
 DIIS: error= 1.18D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.77693413048     IErMin= 3 ErrMin= 1.18D-05
 ErrMax= 1.18D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-07 BMatP= 4.90D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.287D-01 0.196D+00 0.833D+00
 Coeff:     -0.287D-01 0.196D+00 0.833D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.46D-06 MaxDP=8.97D-05 DE=-2.18D-06 OVMax= 1.23D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.41D-06    CP:  1.00D+00  1.09D+00  1.06D+00
 E= -2900.77693419760     Delta-E=       -0.000000067113 Rises=F Damp=F
 DIIS: error= 8.23D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.77693419760     IErMin= 4 ErrMin= 8.23D-06
 ErrMax= 8.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-07 BMatP= 4.14D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.553D-02-0.821D-01 0.475D+00 0.602D+00
 Coeff:      0.553D-02-0.821D-01 0.475D+00 0.602D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=7.61D-07 MaxDP=1.16D-04 DE=-6.71D-08 OVMax= 5.14D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.53D-07    CP:  1.00D+00  1.09D+00  1.11D+00  8.32D-01
 E= -2900.77693424830     Delta-E=       -0.000000050702 Rises=F Damp=F
 DIIS: error= 4.84D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.77693424830     IErMin= 5 ErrMin= 4.84D-06
 ErrMax= 4.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-08 BMatP= 3.07D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.458D-02-0.538D-01 0.158D+00 0.268D+00 0.624D+00
 Coeff:      0.458D-02-0.538D-01 0.158D+00 0.268D+00 0.624D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.62D-07 MaxDP=4.26D-05 DE=-5.07D-08 OVMax= 3.02D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.09D-07    CP:  1.00D+00  1.09D+00  1.13D+00  8.66D-01  9.52D-01
 E= -2900.77693425314     Delta-E=       -0.000000004846 Rises=F Damp=F
 DIIS: error= 4.49D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.77693425314     IErMin= 6 ErrMin= 4.49D-06
 ErrMax= 4.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-09 BMatP= 1.77D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.144D-02-0.134D-01-0.170D-01 0.152D-01 0.335D+00 0.679D+00
 Coeff:      0.144D-02-0.134D-01-0.170D-01 0.152D-01 0.335D+00 0.679D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.27D-07 MaxDP=8.95D-06 DE=-4.85D-09 OVMax= 3.34D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.03D-07    CP:  1.00D+00  1.09D+00  1.13D+00  8.98D-01  1.01D+00
                    CP:  1.13D+00
 E= -2900.77693425666     Delta-E=       -0.000000003520 Rises=F Damp=F
 DIIS: error= 4.07D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.77693425666     IErMin= 7 ErrMin= 4.07D-06
 ErrMax= 4.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-09 BMatP= 5.79D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.698D-03 0.930D-02-0.371D-01-0.552D-01-0.736D-01 0.133D+00
 Coeff-Com:  0.102D+01
 Coeff:     -0.698D-03 0.930D-02-0.371D-01-0.552D-01-0.736D-01 0.133D+00
 Coeff:      0.102D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.10D-07 MaxDP=1.02D-05 DE=-3.52D-09 OVMax= 4.39D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.34D-08    CP:  1.00D+00  1.09D+00  1.13D+00  9.06D-01  1.09D+00
                    CP:  1.22D+00  1.46D+00
 E= -2900.77693426034     Delta-E=       -0.000000003677 Rises=F Damp=F
 DIIS: error= 3.55D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.77693426034     IErMin= 8 ErrMin= 3.55D-06
 ErrMax= 3.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-09 BMatP= 2.21D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.146D-02 0.154D-01-0.100D-01-0.426D-01-0.277D+00-0.394D+00
 Coeff-Com:  0.565D+00 0.114D+01
 Coeff:     -0.146D-02 0.154D-01-0.100D-01-0.426D-01-0.277D+00-0.394D+00
 Coeff:      0.565D+00 0.114D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.53D-07 MaxDP=1.55D-05 DE=-3.68D-09 OVMax= 6.59D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.36D-08    CP:  1.00D+00  1.09D+00  1.13D+00  9.26D-01  1.13D+00
                    CP:  1.45D+00  2.30D+00  1.99D+00
 E= -2900.77693426502     Delta-E=       -0.000000004677 Rises=F Damp=F
 DIIS: error= 2.73D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.77693426502     IErMin= 9 ErrMin= 2.73D-06
 ErrMax= 2.73D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-10 BMatP= 1.72D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.807D-03-0.115D-01 0.457D-01 0.703D-01 0.982D-01-0.192D+00
 Coeff-Com: -0.147D+01 0.216D-01 0.244D+01
 Coeff:      0.807D-03-0.115D-01 0.457D-01 0.703D-01 0.982D-01-0.192D+00
 Coeff:     -0.147D+01 0.216D-01 0.244D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.47D-07 MaxDP=3.68D-05 DE=-4.68D-09 OVMax= 1.55D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.03D-07    CP:  1.00D+00  1.09D+00  1.13D+00  9.44D-01  1.20D+00
                    CP:  1.79D+00  3.00D+00  3.00D+00  2.77D+00
 E= -2900.77693427111     Delta-E=       -0.000000006090 Rises=F Damp=F
 DIIS: error= 8.72D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.77693427111     IErMin=10 ErrMin= 8.72D-07
 ErrMax= 8.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-10 BMatP= 9.67D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.849D-03-0.105D-01 0.241D-01 0.453D-01 0.141D+00 0.339D-01
 Coeff-Com: -0.856D+00-0.397D+00 0.114D+01 0.878D+00
 Coeff:      0.849D-03-0.105D-01 0.241D-01 0.453D-01 0.141D+00 0.339D-01
 Coeff:     -0.856D+00-0.397D+00 0.114D+01 0.878D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.40D-07 MaxDP=1.45D-05 DE=-6.09D-09 OVMax= 5.95D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.58D-08    CP:  1.00D+00  1.09D+00  1.13D+00  9.52D-01  1.24D+00
                    CP:  1.87D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
 E= -2900.77693427197     Delta-E=       -0.000000000869 Rises=F Damp=F
 DIIS: error= 2.55D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.77693427197     IErMin=11 ErrMin= 2.55D-07
 ErrMax= 2.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-11 BMatP= 2.21D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-04 0.343D-03-0.305D-02-0.429D-02-0.397D-05 0.283D-01
 Coeff-Com:  0.112D+00-0.463D-01-0.212D+00 0.885D-01 0.104D+01
 Coeff:     -0.106D-04 0.343D-03-0.305D-02-0.429D-02-0.397D-05 0.283D-01
 Coeff:      0.112D+00-0.463D-01-0.212D+00 0.885D-01 0.104D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.91D-08 MaxDP=2.62D-06 DE=-8.69D-10 OVMax= 8.70D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.52D-08    CP:  1.00D+00  1.09D+00  1.13D+00  9.54D-01  1.25D+00
                    CP:  1.88D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.24D+00
 E= -2900.77693427197     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 2.37D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2900.77693427197     IErMin=12 ErrMin= 2.37D-07
 ErrMax= 2.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 1.99D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.990D-04 0.131D-02-0.376D-02-0.661D-02-0.161D-01 0.574D-02
 Coeff-Com:  0.138D+00 0.297D-01-0.207D+00-0.705D-01 0.374D+00 0.755D+00
 Coeff:     -0.990D-04 0.131D-02-0.376D-02-0.661D-02-0.161D-01 0.574D-02
 Coeff:      0.138D+00 0.297D-01-0.207D+00-0.705D-01 0.374D+00 0.755D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=7.50D-09 MaxDP=6.84D-07 DE= 0.00D+00 OVMax= 2.24D-06

 Error on total polarization charges =  0.01348
 SCF Done:  E(UBHandHLYP) =  -2900.77693427     A.U. after   12 cycles
            NFock= 12  Conv=0.75D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.896613580407D+03 PE=-1.084882378970D+04 EE= 3.064858062941D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Thu May 20 08:32:46 2021, MaxMem=  4294967296 cpu:      4704.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.85939210D+02


 **** Warning!!: The largest beta MO coefficient is  0.85915112D+02

 Leave Link  801 at Thu May 20 08:32:46 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Thu May 20 08:32:52 2021, MaxMem=  4294967296 cpu:        75.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu May 20 08:32:52 2021, MaxMem=  4294967296 cpu:         2.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     244
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu May 20 08:46:48 2021, MaxMem=  4294967296 cpu:      9653.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 850000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.30D+02 1.98D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 1.05D+01 4.21D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 2.45D-01 8.17D-02.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 2.84D-03 3.68D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 3.04D-05 4.27D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 2.85D-07 3.74D-05.
     98 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 2.35D-09 2.56D-06.
     33 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 2.02D-11 2.94D-07.
      3 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 1.84D-13 3.05D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 3.63D-15 2.72D-09.
      3 vectors produced by pass 10 Test12= 7.11D-14 1.00D-09 XBig12= 6.08D-16 1.59D-09.
      3 vectors produced by pass 11 Test12= 7.11D-14 1.00D-09 XBig12= 2.59D-15 3.24D-09.
      3 vectors produced by pass 12 Test12= 7.11D-14 1.00D-09 XBig12= 1.34D-15 1.98D-09.
      3 vectors produced by pass 13 Test12= 7.11D-14 1.00D-09 XBig12= 1.26D-15 2.74D-09.
      3 vectors produced by pass 14 Test12= 7.11D-14 1.00D-09 XBig12= 7.94D-16 2.01D-09.
      3 vectors produced by pass 15 Test12= 7.11D-14 1.00D-09 XBig12= 4.07D-15 3.95D-09.
      3 vectors produced by pass 16 Test12= 7.11D-14 1.00D-09 XBig12= 2.70D-15 4.01D-09.
      3 vectors produced by pass 17 Test12= 7.11D-14 1.00D-09 XBig12= 1.19D-14 6.79D-09.
      1 vectors produced by pass 18 Test12= 7.11D-14 1.00D-09 XBig12= 8.18D-16 1.57D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   774 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.28 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu May 20 09:56:49 2021, MaxMem=  4294967296 cpu:     51104.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     244
 Leave Link  701 at Thu May 20 09:57:23 2021, MaxMem=  4294967296 cpu:       411.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu May 20 09:57:23 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu May 20 10:06:46 2021, MaxMem=  4294967296 cpu:      6899.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 9.17216078D-01-6.85059072D-03-3.16137744D+00
 Polarizability= 1.97337377D+02 4.64504913D+00 1.63589827D+02
                 4.45151236D+00-6.64181703D+00 1.67908021D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000002017   -0.000003511   -0.000009166
      2        6          -0.000001049   -0.000005862    0.000000040
      3        6           0.000000229   -0.000005031    0.000001818
      4        1           0.000000353   -0.000000123    0.000000965
      5        1          -0.000001676   -0.000005745    0.000005047
      6        1           0.000000979   -0.000006674   -0.000001614
      7        7          -0.000000628   -0.000004586    0.000003318
      8        1          -0.000003812   -0.000011796   -0.000001978
      9        1          -0.000002198   -0.000011396    0.000001353
     10        1          -0.000001252   -0.000008865    0.000004295
     11        8           0.000003716   -0.000003401   -0.000009727
     12        1           0.000003243   -0.000001086   -0.000017663
     13        8          -0.000005128    0.000001777   -0.000001968
     14        1          -0.000000153    0.000010708    0.000000979
     15        6           0.000002487    0.000005916    0.000000191
     16        8           0.000002456   -0.000006283    0.000000307
     17        1           0.000000011    0.000008401    0.000005521
     18        1           0.000002623    0.000007530   -0.000005636
     19        1           0.000000016    0.000006916   -0.000000300
     20        6           0.000002856   -0.000002098    0.000001403
     21        1           0.000001505    0.000009534    0.000000759
     22        7           0.000000498    0.000001862   -0.000000998
     23        6          -0.000000999    0.000001480    0.000002216
     24        1           0.000001861   -0.000003521   -0.000002955
     25        8          -0.000001626   -0.000005544   -0.000002986
     26        1          -0.000003146    0.000000919    0.000005660
     27        8          -0.000003505   -0.000000757    0.000013077
     28        8          -0.000013957    0.000005055   -0.000013409
     29        1           0.000015617    0.000013189   -0.000017544
     30        1           0.000009280    0.000011136    0.000003011
     31       29          -0.000004046    0.000002431    0.000001788
     32       17          -0.000001484    0.000006296    0.000008505
     33        1          -0.000002086   -0.000005748    0.000011452
     34        1          -0.000003003   -0.000001125    0.000014239
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000017663 RMS     0.000006187
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu May 20 10:06:47 2021, MaxMem=  4294967296 cpu:         8.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000011854 RMS     0.000002829
 Search for a local minimum.
 Step number   9 out of a maximum of  184
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .28286D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.19D-06 DEPred=-6.53D-07 R=-1.82D+00
 Trust test=-1.82D+00 RLast= 4.21D-02 DXMaxT set to 2.41D-01
 ITU= -1  1  0 -1  1  0  1  1  0
     Eigenvalues ---    0.00037   0.00066   0.00098   0.00125   0.00179
     Eigenvalues ---    0.00207   0.00243   0.00255   0.00292   0.00309
     Eigenvalues ---    0.00432   0.00531   0.00648   0.00821   0.01022
     Eigenvalues ---    0.01212   0.01305   0.01391   0.01587   0.01659
     Eigenvalues ---    0.01832   0.02024   0.02596   0.02946   0.03271
     Eigenvalues ---    0.03392   0.03624   0.03772   0.04245   0.04333
     Eigenvalues ---    0.04502   0.04695   0.04745   0.04814   0.04847
     Eigenvalues ---    0.04914   0.05227   0.05329   0.05720   0.06024
     Eigenvalues ---    0.06144   0.06442   0.06803   0.07092   0.07795
     Eigenvalues ---    0.08180   0.08600   0.09568   0.10302   0.11436
     Eigenvalues ---    0.12127   0.12947   0.13256   0.13551   0.14795
     Eigenvalues ---    0.15090   0.15636   0.16850   0.17205   0.17419
     Eigenvalues ---    0.17968   0.18911   0.20498   0.23374   0.24739
     Eigenvalues ---    0.24921   0.27922   0.30042   0.30625   0.32024
     Eigenvalues ---    0.34408   0.34919   0.35454   0.35734   0.35834
     Eigenvalues ---    0.36027   0.36323   0.36521   0.36614   0.37218
     Eigenvalues ---    0.39142   0.44103   0.47056   0.47469   0.47973
     Eigenvalues ---    0.48580   0.51357   0.54452   0.55851   0.56058
     Eigenvalues ---    0.57152   0.57516   0.57993   0.87239   0.89062
     Eigenvalues ---    1.02973
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8    7
 RFO step:  Lambda=-3.76163443D-09.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  1.20D-05 SmlDif=  1.00D-05
 RMS Error=  0.1336254684D-04 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.04280   -0.04762    0.00482
 Iteration  1 RMS(Cart)=  0.00060161 RMS(Int)=  0.00000058
 Iteration  2 RMS(Cart)=  0.00000019 RMS(Int)=  0.00000057
 ITry= 1 IFail=0 DXMaxC= 2.81D-03 DCOld= 1.00D+10 DXMaxT= 2.41D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86520   0.00000   0.00000   0.00001   0.00001   2.86521
    R2        2.47956  -0.00001   0.00000   0.00000   0.00000   2.47955
    R3        2.27376  -0.00001   0.00000   0.00000   0.00000   2.27375
    R4        2.88604   0.00000   0.00000   0.00000  -0.00001   2.88603
    R5        2.78065   0.00000   0.00001   0.00000   0.00000   2.78065
    R6        2.05176   0.00000   0.00000   0.00001   0.00001   2.05177
    R7        2.04726   0.00000   0.00000   0.00000   0.00000   2.04726
    R8        2.04865   0.00000   0.00000   0.00000   0.00000   2.04865
    R9        2.04712   0.00000   0.00000   0.00000   0.00000   2.04712
   R10        1.90741   0.00000   0.00000   0.00000   0.00000   1.90741
   R11        1.90561   0.00000   0.00000  -0.00001  -0.00001   1.90560
   R12        3.86939   0.00000   0.00002  -0.00002  -0.00001   3.86938
   R13        1.80837   0.00000   0.00000   0.00000   0.00000   1.80836
   R14        3.71578   0.00000  -0.00007   0.00030   0.00022   3.71600
   R15        2.04745   0.00000   0.00000   0.00000   0.00000   2.04745
   R16        2.04899   0.00000   0.00000   0.00000   0.00000   2.04900
   R17        2.05105   0.00000   0.00000   0.00000   0.00000   2.05105
   R18        2.87716   0.00000   0.00000  -0.00001  -0.00001   2.87715
   R19        2.28736   0.00000   0.00000   0.00000   0.00000   2.28736
   R20        1.90362   0.00000   0.00000   0.00000   0.00000   1.90362
   R21        2.86526   0.00000   0.00000  -0.00001  -0.00001   2.86525
   R22        2.46462   0.00000   0.00000   0.00000   0.00000   2.46462
   R23        1.92441   0.00000   0.00000   0.00000   0.00000   1.92441
   R24        3.69334   0.00000  -0.00002  -0.00029  -0.00031   3.69303
   R25        2.77272   0.00000   0.00000  -0.00001  -0.00001   2.77272
   R26        3.82697   0.00001   0.00001  -0.00001   0.00000   3.82697
   R27        2.05512   0.00000   0.00000   0.00000  -0.00001   2.05512
   R28        1.80795   0.00000   0.00000   0.00000   0.00000   1.80795
   R29        4.42998   0.00000   0.00000   0.00010   0.00010   4.43008
   R30        1.80266   0.00000   0.00000   0.00000   0.00000   1.80266
   R31        1.80310   0.00000   0.00000   0.00000   0.00000   1.80310
   R32        1.79955   0.00000   0.00000   0.00000   0.00000   1.79955
   R33        1.81124   0.00000   0.00000   0.00000  -0.00001   1.81124
   R34        4.38723   0.00000   0.00000   0.00004   0.00004   4.38727
    A1        2.05353   0.00000   0.00000   0.00001   0.00001   2.05354
    A2        2.14087   0.00000   0.00000   0.00000   0.00001   2.14088
    A3        2.08835   0.00000   0.00000  -0.00001  -0.00001   2.08834
    A4        1.91751   0.00000   0.00000   0.00006   0.00007   1.91758
    A5        1.90464   0.00000   0.00000  -0.00003  -0.00003   1.90461
    A6        1.88368   0.00000  -0.00001  -0.00003  -0.00004   1.88364
    A7        1.93879   0.00000   0.00001   0.00000   0.00000   1.93880
    A8        1.90491   0.00000   0.00000  -0.00002  -0.00002   1.90489
    A9        1.91348   0.00000   0.00000   0.00002   0.00001   1.91350
   A10        1.92936   0.00000   0.00000   0.00000   0.00000   1.92936
   A11        1.90424   0.00000   0.00000   0.00000   0.00000   1.90424
   A12        1.93965   0.00000   0.00000   0.00000   0.00000   1.93964
   A13        1.90380   0.00000   0.00000   0.00001   0.00001   1.90381
   A14        1.90385   0.00000   0.00000  -0.00001  -0.00001   1.90385
   A15        1.88203   0.00000   0.00000   0.00000   0.00000   1.88203
   A16        1.91394   0.00000  -0.00002   0.00003   0.00001   1.91395
   A17        1.91034   0.00000   0.00000  -0.00001   0.00000   1.91033
   A18        2.04578   0.00000   0.00001  -0.00002  -0.00001   2.04577
   A19        1.85371   0.00000   0.00000   0.00001   0.00001   1.85372
   A20        1.83164   0.00000  -0.00001   0.00002   0.00001   1.83165
   A21        1.89814   0.00000   0.00002  -0.00003  -0.00002   1.89812
   A22        1.97657  -0.00001   0.00000   0.00000   0.00000   1.97657
   A23        2.52643   0.00000   0.00003  -0.00006  -0.00004   2.52640
   A24        1.89630   0.00000   0.00000   0.00000  -0.00001   1.89629
   A25        1.86418   0.00000   0.00000  -0.00001  -0.00001   1.86417
   A26        1.89994   0.00000   0.00000   0.00000   0.00000   1.89994
   A27        1.90448   0.00000   0.00000   0.00001   0.00001   1.90450
   A28        1.93896   0.00000   0.00000   0.00003   0.00003   1.93899
   A29        1.95759   0.00000   0.00000  -0.00003  -0.00003   1.95756
   A30        2.11783   0.00000   0.00000  -0.00002  -0.00002   2.11781
   A31        2.07803   0.00000   0.00000   0.00001   0.00001   2.07805
   A32        2.08663   0.00000  -0.00001   0.00001   0.00000   2.08663
   A33        2.79873   0.00000   0.00011   0.00005   0.00016   2.79889
   A34        1.87106   0.00000  -0.00001   0.00002   0.00001   1.87107
   A35        1.92476   0.00000   0.00000   0.00000  -0.00001   1.92475
   A36        1.92154   0.00000   0.00000   0.00000   0.00000   1.92154
   A37        1.91691   0.00000   0.00002   0.00000   0.00001   1.91692
   A38        1.86029   0.00000  -0.00001   0.00004   0.00004   1.86033
   A39        1.96588   0.00001   0.00001  -0.00006  -0.00005   1.96583
   A40        1.99609  -0.00001   0.00000   0.00002   0.00002   1.99611
   A41        1.97308   0.00000   0.00000   0.00004   0.00004   1.97312
   A42        1.91234   0.00000   0.00000   0.00000  -0.00001   1.91234
   A43        1.87017   0.00001   0.00001  -0.00002  -0.00001   1.87016
   A44        1.82209   0.00000   0.00000  -0.00002  -0.00002   1.82207
   A45        1.88094   0.00000   0.00000  -0.00004  -0.00004   1.88090
   A46        1.97120   0.00000  -0.00001   0.00000   0.00000   1.97119
   A47        2.22419   0.00000   0.00001   0.00022   0.00023   2.22442
   A48        1.97664   0.00000   0.00001  -0.00014  -0.00013   1.97651
   A49        1.85832   0.00000   0.00000   0.00001   0.00001   1.85833
   A50        2.22997   0.00000  -0.00020   0.00009  -0.00011   2.22987
   A51        1.72036  -0.00001  -0.00007   0.00012   0.00005   1.72041
   A52        1.85893   0.00001   0.00001   0.00015   0.00016   1.85909
   A53        2.54876   0.00001   0.00014  -0.00020  -0.00006   2.54870
   A54        1.61715   0.00000   0.00004   0.00003   0.00008   1.61723
   A55        1.70186   0.00000   0.00002  -0.00001   0.00001   1.70187
   A56        1.59106   0.00000  -0.00001  -0.00001  -0.00002   1.59104
   A57        1.65872   0.00000  -0.00001   0.00001   0.00000   1.65872
   A58        1.60459   0.00000   0.00000  -0.00019  -0.00019   1.60441
   A59        3.20822   0.00000   0.00004   0.00002   0.00006   3.20827
   A60        2.92005   0.00000  -0.00001   0.00001   0.00000   2.92005
    D1       -1.29412   0.00000   0.00008   0.00036   0.00044  -1.29369
    D2        2.85946   0.00000   0.00007   0.00034   0.00041   2.85987
    D3        0.78116   0.00000   0.00007   0.00036   0.00043   0.78158
    D4        1.81568   0.00000   0.00008   0.00045   0.00053   1.81621
    D5       -0.31392   0.00000   0.00007   0.00043   0.00050  -0.31342
    D6       -2.39222   0.00000   0.00007   0.00045   0.00052  -2.39170
    D7       -0.08685   0.00000   0.00004   0.00026   0.00030  -0.08655
    D8        3.08554   0.00001   0.00003   0.00017   0.00020   3.08574
    D9       -2.97051   0.00000   0.00029  -0.00078  -0.00049  -2.97100
   D10        0.13869   0.00000   0.00029  -0.00069  -0.00040   0.13829
   D11       -1.10883   0.00000   0.00000  -0.00005  -0.00005  -1.10887
   D12        3.08084   0.00000   0.00000  -0.00006  -0.00006   3.08078
   D13        1.00785   0.00000   0.00000  -0.00006  -0.00006   1.00780
   D14        1.00031   0.00000   0.00001  -0.00005  -0.00003   1.00028
   D15       -1.09321   0.00000   0.00001  -0.00006  -0.00005  -1.09325
   D16        3.11699   0.00000   0.00001  -0.00006  -0.00004   3.11695
   D17        3.11217   0.00000   0.00002  -0.00004  -0.00003   3.11214
   D18        1.01865   0.00000   0.00001  -0.00005  -0.00004   1.01861
   D19       -1.05433   0.00000   0.00001  -0.00005  -0.00004  -1.05437
   D20       -1.65619   0.00000   0.00005  -0.00001   0.00004  -1.65615
   D21        2.59996   0.00000   0.00005  -0.00003   0.00002   2.59998
   D22        0.42862   0.00000   0.00002   0.00003   0.00006   0.42868
   D23        2.51029   0.00000   0.00004  -0.00007  -0.00003   2.51026
   D24        0.48325   0.00000   0.00004  -0.00009  -0.00005   0.48320
   D25       -1.68808   0.00000   0.00001  -0.00003  -0.00001  -1.68810
   D26        0.40348   0.00000   0.00004  -0.00005  -0.00001   0.40347
   D27       -1.62356   0.00000   0.00004  -0.00007  -0.00003  -1.62359
   D28        2.48829   0.00000   0.00001  -0.00001   0.00000   2.48830
   D29        3.02288   0.00000  -0.00007  -0.00050  -0.00057   3.02231
   D30        1.41184   0.00000  -0.00008  -0.00031  -0.00039   1.41145
   D31       -1.13227   0.00000  -0.00010  -0.00045  -0.00055  -1.13283
   D32       -2.74331   0.00000  -0.00011  -0.00027  -0.00038  -2.74369
   D33        0.84542   0.00000  -0.00010  -0.00044  -0.00054   0.84488
   D34       -0.76562   0.00000  -0.00010  -0.00026  -0.00037  -0.76598
   D35       -3.04547   0.00000  -0.00048  -0.00011  -0.00059  -3.04606
   D36        3.13931   0.00000   0.00000  -0.00013  -0.00012   3.13919
   D37        0.99264   0.00000   0.00000  -0.00015  -0.00016   0.99248
   D38       -1.10552   0.00000   0.00000  -0.00013  -0.00014  -1.10565
   D39        1.05188   0.00000   0.00001  -0.00014  -0.00013   1.05175
   D40       -1.09479   0.00000   0.00000  -0.00016  -0.00017  -1.09495
   D41        3.09025   0.00000   0.00000  -0.00014  -0.00014   3.09010
   D42       -1.08481   0.00000   0.00000  -0.00015  -0.00015  -1.08496
   D43        3.05171   0.00000   0.00000  -0.00018  -0.00018   3.05152
   D44        0.95355   0.00000   0.00000  -0.00016  -0.00016   0.95339
   D45       -2.47410   0.00000  -0.00001  -0.00022  -0.00023  -2.47432
   D46       -0.27272   0.00000   0.00000  -0.00016  -0.00016  -0.27289
   D47        1.71942   0.00000   0.00000  -0.00022  -0.00022   1.71920
   D48        0.70789   0.00000  -0.00001  -0.00022  -0.00023   0.70767
   D49        2.90927   0.00000   0.00000  -0.00016  -0.00017   2.90911
   D50       -1.38177   0.00000   0.00000  -0.00022  -0.00022  -1.38199
   D51        3.12311   0.00000  -0.00001  -0.00001  -0.00002   3.12309
   D52       -0.05796   0.00000  -0.00001  -0.00001  -0.00002  -0.05798
   D53       -2.84620   0.00000   0.00033   0.00016   0.00048  -2.84572
   D54        1.34561   0.00001   0.00033   0.00015   0.00048   1.34608
   D55       -0.78891   0.00000   0.00031   0.00019   0.00050  -0.78840
   D56        2.79992   0.00001  -0.00071   0.00067  -0.00005   2.79988
   D57        0.72815   0.00000  -0.00055   0.00029  -0.00026   0.72789
   D58       -1.45984   0.00000  -0.00005   0.00035   0.00030  -1.45954
   D59        2.60832   0.00000  -0.00005   0.00031   0.00026   2.60858
   D60        0.65617   0.00000  -0.00005   0.00035   0.00030   0.65646
   D61        0.59849   0.00000  -0.00005   0.00038   0.00032   0.59882
   D62       -1.61653   0.00000  -0.00006   0.00033   0.00028  -1.61625
   D63        2.71450   0.00000  -0.00006   0.00037   0.00032   2.71482
   D64        2.66901   0.00000  -0.00005   0.00039   0.00035   2.66936
   D65        0.45399   0.00000  -0.00005   0.00035   0.00030   0.45429
   D66       -1.49817   0.00000  -0.00005   0.00039   0.00034  -1.49782
   D67       -1.09427   0.00000   0.00008  -0.00022  -0.00014  -1.09442
   D68        0.51225   0.00000   0.00008  -0.00041  -0.00033   0.51191
   D69       -3.11799   0.00000   0.00010  -0.00027  -0.00018  -3.11817
   D70       -1.51148   0.00000   0.00010  -0.00046  -0.00036  -1.51184
   D71        1.06185   0.00000   0.00008  -0.00027  -0.00019   1.06166
   D72        2.66837   0.00000   0.00008  -0.00045  -0.00038   2.66799
   D73        0.77039   0.00000   0.00003   0.00007   0.00009   0.77049
   D74       -2.14966   0.00000   0.00004   0.00005   0.00009  -2.14957
   D75        2.47405   0.00000   0.00005   0.00005   0.00010   2.47415
   D76       -1.60086   0.00000  -0.00001  -0.00005  -0.00006  -1.60092
   D77        1.76227   0.00000   0.00000  -0.00006  -0.00006   1.76221
   D78        0.10280   0.00000   0.00001  -0.00007  -0.00006   0.10274
   D79       -0.19074   0.00000   0.00028  -0.00009   0.00019  -0.19055
   D80       -2.52395   0.00000   0.00054  -0.00034   0.00020  -2.52375
         Item               Value     Threshold  Converged?
 Maximum Force            0.000012     0.000450     YES
 RMS     Force            0.000003     0.000300     YES
 Maximum Displacement     0.002805     0.001800     NO 
 RMS     Displacement     0.000602     0.001200     YES
 Predicted change in Energy=-1.550941D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu May 20 10:06:56 2021, MaxMem=  4294967296 cpu:       100.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.137969   -1.523675    0.260691
      2          6           0       -2.715954   -0.346151    1.021110
      3          6           0       -3.872378    0.264146    0.232037
      4          1           0       -3.519718    0.664909   -0.710669
      5          1           0       -4.315537    1.064455    0.813747
      6          1           0       -4.643765   -0.471224    0.037845
      7          7           0       -1.653713    0.644792    1.255323
      8          1           0       -3.088679   -0.713238    1.972520
      9          1           0       -1.246884    0.497441    2.167235
     10          1           0       -2.055066    1.569727    1.272242
     11          8           0       -2.833118   -2.636348    0.240824
     12          1           0       -3.617970   -2.601212    0.787191
     13          8           0       -1.097557   -1.460949   -0.340429
     14          1           0        4.199575   -0.354304   -1.716926
     15          6           0        3.885829   -0.788294   -0.775061
     16          8           0        1.091916   -0.319935    1.441808
     17          1           0        1.827449    1.021875   -1.706968
     18          1           0        3.517919   -1.791182   -0.960872
     19          1           0        4.768400   -0.844296   -0.145807
     20          6           0        2.266406   -0.408399    1.162762
     21          1           0        1.489722   -0.569564   -1.597802
     22          7           0        1.647762    0.276530   -1.053566
     23          6           0        2.800986    0.089297   -0.165947
     24          1           0        3.993083   -0.946380    1.726855
     25          8           0        3.091545   -0.901921    2.043994
     26          1           0        3.210253    1.071640    0.058114
     27          8           0        0.845307    2.584615    0.900399
     28          8           0        0.929674   -2.384502   -2.057693
     29          1           0        0.778879   -2.745948   -2.925712
     30          1           0        0.082730   -2.390676   -1.609028
     31         29           0       -0.066434    0.639486   -0.038176
     32         17           0       -1.068192    1.842329   -1.752727
     33          1           0        0.935225    2.794656    1.826560
     34          1           0        0.552880    3.383785    0.468848
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516202   0.000000
     3  C    2.491043   1.527224   0.000000
     4  H    2.764538   2.160402   1.083363   0.000000
     5  H    3.427257   2.142772   1.084099   1.765449   0.000000
     6  H    2.726963   2.167696   1.083290   1.764810   1.751590
     7  N    2.434347   1.471455   2.472747   2.710628   2.730644
     8  H    2.119202   1.085752   2.144468   3.047062   2.451148
     9  H    2.917851   2.045340   3.269959   3.670988   3.401480
    10  H    3.255648   2.042162   2.467628   2.625993   2.361196
    11  O    1.312124   2.422308   3.081071   3.503577   4.027623
    12  H    1.904913   2.440011   2.929709   3.594549   3.731544
    13  O    1.203219   2.390768   3.317122   3.243950   4.250315
    14  H    6.741132   7.437840   8.326906   7.851040   8.995795
    15  C    6.156273   6.856039   7.893773   7.547057   8.556833
    16  O    3.643650   3.831129   5.142850   5.183652   5.617077
    17  H    5.106471   5.473246   6.068107   5.450893   6.640188
    18  H    5.792482   6.699071   7.762983   7.458105   8.524493
    19  H    6.951599   7.591140   8.719773   8.443321   9.331773
    20  C    4.632072   4.984762   6.245257   6.175837   6.753746
    21  H    4.186223   4.959469   5.726735   5.235018   6.495123
    22  N    4.393150   4.871759   5.667881   5.193387   6.298303
    23  C    5.213153   5.659978   6.687506   6.370192   7.249526
    24  H    6.330300   6.772705   8.097242   8.061015   8.597115
    25  O    5.560086   5.923024   7.289658   7.331570   7.761765
    26  H    5.948123   6.169070   7.130635   6.785939   7.563634
    27  O    5.117343   4.613734   5.299795   5.033314   5.380772
    28  O    3.940350   5.188884   5.942887   5.559719   6.903095
    29  H    4.489445   5.792262   6.377008   5.917626   7.379417
    30  H    3.029693   4.350902   5.106905   4.808459   6.095287
    31  Cu   3.009957   3.018861   3.833941   3.518247   4.354452
    32  Cl   4.065495   3.898556   3.780662   2.912419   4.211547
    33  H    5.526702   4.883085   5.662069   5.551564   5.620488
    34  H    5.600639   4.990260   5.419514   5.036825   5.403678
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.415868   0.000000
     8  H    2.493959   2.101844   0.000000
     9  H    4.124489   1.009359   2.212661   0.000000
    10  H    3.520025   1.008402   2.602052   1.613681   0.000000
    11  O    2.829735   3.631265   2.600468   4.005975   4.400029
    12  H    2.480044   3.822826   2.291200   4.138626   4.480477
    13  O    3.701112   2.699977   3.142192   3.185274   3.564060
    14  H    9.016516   6.640289   8.176766   6.743597   7.194273
    15  C    8.574107   6.071468   7.496572   6.054335   6.711628
    16  O    5.906948   2.916154   4.232460   2.581538   3.674653
    17  H    6.866609   4.586485   6.381032   4.973531   4.924404
    18  H    8.327834   6.131172   7.308481   6.142166   6.880456
    19  H    9.421346   6.739739   8.138684   6.582862   7.375504
    20  C    7.001417   4.060186   5.424534   3.764668   4.753955
    21  H    6.348596   4.415446   5.807719   4.775251   5.037781
    22  N    6.429123   4.045531   5.707076   4.336051   4.559899
    23  C    7.468603   4.708813   6.317061   4.689944   5.276486
    24  H    8.813266   5.885616   7.089856   5.453055   6.566397
    25  O    8.002821   5.052899   6.183516   4.560194   5.761271
    26  H    8.004151   5.027293   6.821091   4.964290   5.426397
    27  O    6.341298   3.183391   5.244189   3.215343   3.095226
    28  O    6.254209   5.179439   5.931518   5.558149   5.969344
    29  H    6.584990   5.907256   6.563733   6.368784   6.654255
    30  H    5.360619   4.520377   5.069430   4.936523   5.343845
    31  Cu   4.710776   2.047589   3.873851   2.505489   2.556795
    32  Cl   4.619891   3.290181   4.948814   4.148103   3.193536
    33  H    6.707503   3.413330   5.340264   3.186668   3.278652
    34  H    6.484750   3.604120   5.683976   3.801928   3.276833
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.956945   0.000000
    13  O    2.175222   2.987341   0.000000
    14  H    7.648483   8.510771   5.583818   0.000000
    15  C    7.042129   7.876186   5.047327   1.083464   0.000000
    16  O    4.713176   5.274066   3.045008   4.431290   3.597196
    17  H    6.236776   7.000013   4.072776   2.742435   2.895184
    18  H    6.518747   7.391400   4.668686   1.760935   1.084281
    19  H    7.819464   8.619074   5.901491   1.741284   1.085371
    20  C    5.640822   6.290895   3.831931   3.468815   2.553823
    21  H    5.132162   5.992019   3.011572   2.720999   2.542848
    22  N    5.498963   6.276760   3.326285   2.711042   2.494065
    23  C    6.271980   7.024977   4.199088   2.135034   1.522522
    24  H    7.187580   7.845353   5.518429   3.500403   2.509199
    25  O    6.431274   7.034539   4.852480   3.958806   2.931019
    26  H    7.092594   7.787556   5.012990   2.482507   2.147077
    27  O    6.420615   6.842986   4.656282   5.170953   4.840295
    28  O    4.416471   5.368556   2.812759   3.863946   3.596091
    29  H    4.804736   5.756638   3.443243   4.345376   4.255684
    30  H    3.461860   4.413770   1.966421   4.594222   4.210308
    31  Cu   4.296914   4.878192   2.359321   4.690912   4.266373
    32  Cl   5.210351   5.718182   3.592644   5.707526   5.693710
    33  H    6.797850   7.136334   5.190203   5.755713   5.320905
    34  H    6.910787   7.301885   5.181729   5.661210   5.482892
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.500894   0.000000
    18  H    3.717920   3.365656   0.000000
    19  H    4.038813   3.816937   1.767661   0.000000
    20  C    1.210421   3.236313   2.826340   2.856980   0.000000
    21  H    3.075678   1.630539   2.451860   3.596317   2.872269
    22  N    2.625191   1.007354   2.789536   3.437827   2.400825
    23  C    2.381862   2.047492   2.163816   2.177779   1.516228
    24  H    2.981686   4.511667   2.857157   2.029384   1.894475
    25  O    2.167914   4.400983   3.162563   2.758694   1.304219
    26  H    2.887636   2.242797   3.054299   2.477946   2.074033
    27  O    2.964853   3.194546   5.454795   5.314380   3.323626
    28  O    4.066357   3.540115   2.872987   4.556683   4.007888
    29  H    5.005873   4.096502   3.503501   5.221153   4.938876
    30  H    3.822829   3.833946   3.546834   5.146631   4.047306
    31  Cu   2.110122   2.553015   4.427991   5.058539   2.825325
    32  Cl   4.421143   3.009979   5.904393   6.623137   4.968440
    33  H    3.142175   4.052732   5.955670   5.641404   3.531605
    34  H    3.867138   3.455043   6.133176   6.002090   4.218810
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.018354   0.000000
    23  C    2.050298   1.467259   0.000000
    24  H    4.178774   3.837548   2.465040   0.000000
    25  O    3.992365   3.614987   2.439422   0.956727   0.000000
    26  H    2.897557   2.075912   1.087520   2.733116   2.802277
    27  O    4.074939   3.128765   3.344904   4.802025   4.302246
    28  O    1.954265   2.933430   3.633207   5.076955   4.867809
    29  H    2.646751   3.659954   4.443404   5.934302   5.783324
    30  H    2.301348   3.141951   3.952425   5.339005   4.961243
    31  Cu   2.513137   2.025148   2.922521   4.702125   4.084629
    32  Cl   3.519113   3.212002   4.534482   6.745435   6.264935
    33  H    4.832360   3.891503   3.843191   4.832783   4.285052
    34  H    4.558255   3.629263   4.038638   5.671676   5.224288
                   26         27         28         29         30
    26  H    0.000000
    27  O    2.931128   0.000000
    28  O    4.650010   5.783558   0.000000
    29  H    5.421142   6.561893   0.952282   0.000000
    30  H    4.954634   5.624257   0.958464   1.531176   0.000000
    31  Cu   3.306465   2.344295   3.770303   4.529193   3.416388
    32  Cl   4.709374   3.354332   4.685144   5.083291   4.389032
    33  H    3.357371   0.953927   6.473880   7.301153   6.278350
    34  H    3.546315   0.954161   6.308607   7.010545   6.154918
                   31         32         33         34
    31  Cu   0.000000
    32  Cl   2.321645   0.000000
    33  H    3.020814   4.210926   0.000000
    34  H    2.858636   3.152674   1.528608   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.61D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.135574    1.511075   -0.295391
      2          6           0       -2.715705    0.323813   -1.038846
      3          6           0       -3.874791   -0.271507   -0.242274
      4          1           0       -3.524443   -0.659016    0.706814
      5          1           0       -4.319323   -1.079274   -0.812515
      6          1           0       -4.644464    0.468738   -0.060178
      7          7           0       -1.655809   -0.673346   -1.256731
      8          1           0       -3.086197    0.677574   -1.996158
      9          1           0       -1.247390   -0.540772   -2.170199
     10          1           0       -2.059610   -1.597362   -1.260319
     11          8           0       -2.827773    2.625762   -0.293156
     12          1           0       -3.611997    2.584515   -0.839996
     13          8           0       -1.096125    1.454615    0.308010
     14          1           0        4.196218    0.354697    1.708121
     15          6           0        3.884871    0.775340    0.759429
     16          8           0        1.092632    0.281189   -1.453947
     17          1           0        1.820437   -1.015179    1.715593
     18          1           0        3.519399    1.781875    0.929679
     19          1           0        4.768414    0.819554    0.130601
     20          6           0        2.266986    0.370714   -1.174670
     21          1           0        1.487108    0.575334    1.582113
     22          7           0        1.643602   -0.279246    1.050843
     23          6           0        2.798487   -0.108410    0.162078
     24          1           0        3.995834    0.895589   -1.744429
     25          8           0        3.094598    0.848769   -2.062086
     26          1           0        3.205422   -1.095086   -0.046670
     27          8           0        0.837549   -2.614247   -0.869370
     28          8           0        0.931310    2.398446    2.013972
     29          1           0        0.780340    2.773273    2.876268
     30          1           0        0.084975    2.400135    1.564118
     31         29           0       -0.070223   -0.652845    0.038690
     32         17           0       -1.077444   -1.827170    1.769732
     33          1           0        0.928122   -2.838397   -1.792153
     34          1           0        0.542420   -3.406076   -0.426277
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5025198      0.2983025      0.2668565
 Leave Link  202 at Thu May 20 10:06:56 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   544 symmetry adapted cartesian basis functions of A   symmetry.
 There are   522 symmetry adapted basis functions of A   symmetry.
   522 basis functions,   813 primitive gaussians,   544 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1986.5615213089 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2508
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.29D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     162
 GePol: Fraction of low-weight points (<1% of avg)   =       6.46%
 GePol: Cavity surface area                          =    331.835 Ang**2
 GePol: Cavity volume                                =    357.909 Ang**3
 Leave Link  301 at Thu May 20 10:06:57 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   522 RedAO= T EigKep=  1.07D-05  NBF=   522
 NBsUse=   522 1.00D-06 EigRej= -1.00D+00 NBFU=   522
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   534   534   534   534   534 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Thu May 20 10:07:02 2021, MaxMem=  4294967296 cpu:        64.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu May 20 10:07:02 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-12741.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000192    0.000019   -0.000026 Ang=   0.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Leave Link  401 at Thu May 20 10:07:08 2021, MaxMem=  4294967296 cpu:        65.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      919125 IEndB=      919125 NGot=  4294967296 MDV=  4294361292
 LenX=  4294361292 LenY=  4294064812
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 850000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    18870192.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for    309.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.79D-15 for   1208    888.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for    613.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.04D-12 for   1312   1243.
 E= -2900.77693282268    
 DIIS: error= 1.98D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.77693282268     IErMin= 1 ErrMin= 1.98D-05
 ErrMax= 1.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-06 BMatP= 2.60D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.448 Goal=   None    Shift=    0.000
 Gap=     0.447 Goal=   None    Shift=    0.000
 RMSDP=7.22D-06 MaxDP=5.50D-04              OVMax= 1.79D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.17D-06    CP:  1.00D+00
 E= -2900.77693376360     Delta-E=       -0.000000940920 Rises=F Damp=F
 DIIS: error= 4.37D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.77693376360     IErMin= 2 ErrMin= 4.37D-06
 ErrMax= 4.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-08 BMatP= 2.60D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D+00 0.113D+01
 Coeff:     -0.135D+00 0.113D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.12D-06 MaxDP=1.17D-04 DE=-9.41D-07 OVMax= 4.96D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.82D-07    CP:  1.00D+00  1.08D+00
 E= -2900.77693380093     Delta-E=       -0.000000037334 Rises=F Damp=F
 DIIS: error= 1.65D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.77693380093     IErMin= 3 ErrMin= 1.65D-06
 ErrMax= 1.65D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-08 BMatP= 7.60D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.568D-01 0.388D+00 0.669D+00
 Coeff:     -0.568D-01 0.388D+00 0.669D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.20D-07 MaxDP=6.25D-05 DE=-3.73D-08 OVMax= 1.40D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.82D-07    CP:  1.00D+00  1.09D+00  9.51D-01
 E= -2900.77693380379     Delta-E=       -0.000000002861 Rises=F Damp=F
 DIIS: error= 1.09D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.77693380379     IErMin= 4 ErrMin= 1.09D-06
 ErrMax= 1.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-09 BMatP= 1.60D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.629D-03-0.487D-01 0.327D+00 0.721D+00
 Coeff:      0.629D-03-0.487D-01 0.327D+00 0.721D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.33D-07 MaxDP=2.78D-05 DE=-2.86D-09 OVMax= 8.30D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.64D-08    CP:  1.00D+00  1.09D+00  1.05D+00  8.99D-01
 E= -2900.77693380467     Delta-E=       -0.000000000877 Rises=F Damp=F
 DIIS: error= 4.11D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.77693380467     IErMin= 5 ErrMin= 4.11D-07
 ErrMax= 4.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-10 BMatP= 4.38D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.431D-02-0.506D-01 0.974D-01 0.313D+00 0.636D+00
 Coeff:      0.431D-02-0.506D-01 0.974D-01 0.313D+00 0.636D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=4.01D-08 MaxDP=8.20D-06 DE=-8.77D-10 OVMax= 3.43D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.64D-08    CP:  1.00D+00  1.09D+00  1.06D+00  9.02D-01  8.21D-01
 E= -2900.77693380482     Delta-E=       -0.000000000151 Rises=F Damp=F
 DIIS: error= 3.88D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.77693380482     IErMin= 6 ErrMin= 3.88D-07
 ErrMax= 3.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-11 BMatP= 3.89D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.137D-02-0.857D-02-0.322D-01-0.349D-01 0.224D+00 0.850D+00
 Coeff:      0.137D-02-0.857D-02-0.322D-01-0.349D-01 0.224D+00 0.850D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.15D-08 MaxDP=1.53D-06 DE=-1.51D-10 OVMax= 4.53D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.65D-08    CP:  1.00D+00  1.09D+00  1.06D+00  9.06D-01  9.01D-01
                    CP:  1.26D+00
 E= -2900.77693380490     Delta-E=       -0.000000000073 Rises=F Damp=F
 DIIS: error= 3.54D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.77693380490     IErMin= 7 ErrMin= 3.54D-07
 ErrMax= 3.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-11 BMatP= 8.51D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.264D-03 0.685D-02-0.346D-01-0.824D-01-0.335D-01 0.428D+00
 Coeff-Com:  0.715D+00
 Coeff:     -0.264D-03 0.685D-02-0.346D-01-0.824D-01-0.335D-01 0.428D+00
 Coeff:      0.715D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.20D-08 MaxDP=9.90D-07 DE=-7.28D-11 OVMax= 3.88D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.15D-09    CP:  1.00D+00  1.09D+00  1.06D+00  9.07D-01  9.58D-01
                    CP:  1.37D+00  1.25D+00
 E= -2900.77693380497     Delta-E=       -0.000000000074 Rises=F Damp=F
 DIIS: error= 3.22D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.77693380497     IErMin= 8 ErrMin= 3.22D-07
 ErrMax= 3.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-11 BMatP= 4.77D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.829D-03 0.794D-02 0.130D-03-0.195D-01-0.122D+00-0.250D+00
 Coeff-Com:  0.313D+00 0.107D+01
 Coeff:     -0.829D-03 0.794D-02 0.130D-03-0.195D-01-0.122D+00-0.250D+00
 Coeff:      0.313D+00 0.107D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.50D-08 MaxDP=1.52D-06 DE=-7.37D-11 OVMax= 5.96D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.05D-09    CP:  1.00D+00  1.09D+00  1.06D+00  9.07D-01  9.74D-01
                    CP:  1.53D+00  1.73D+00  1.81D+00
 E= -2900.77693380503     Delta-E=       -0.000000000064 Rises=F Damp=F
 DIIS: error= 2.74D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.77693380503     IErMin= 9 ErrMin= 2.74D-07
 ErrMax= 2.74D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-11 BMatP= 3.02D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.987D-04-0.575D-02 0.369D-01 0.828D-01 0.792D-02-0.522D+00
 Coeff-Com: -0.668D+00 0.198D+00 0.187D+01
 Coeff:      0.987D-04-0.575D-02 0.369D-01 0.828D-01 0.792D-02-0.522D+00
 Coeff:     -0.668D+00 0.198D+00 0.187D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.97D-08 MaxDP=3.16D-06 DE=-6.37D-11 OVMax= 1.24D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.43D-09    CP:  1.00D+00  1.09D+00  1.06D+00  9.08D-01  1.01D+00
                    CP:  1.70D+00  2.74D+00  3.00D+00  2.91D+00
 E= -2900.77693380517     Delta-E=       -0.000000000139 Rises=F Damp=F
 DIIS: error= 1.79D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.77693380517     IErMin=10 ErrMin= 1.79D-07
 ErrMax= 1.79D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-11 BMatP= 2.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-02-0.135D-01 0.214D-01 0.718D-01 0.146D+00-0.155D-01
 Coeff-Com: -0.772D+00-0.105D+01 0.104D+01 0.157D+01
 Coeff:      0.107D-02-0.135D-01 0.214D-01 0.718D-01 0.146D+00-0.155D-01
 Coeff:     -0.772D+00-0.105D+01 0.104D+01 0.157D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=4.13D-08 MaxDP=4.43D-06 DE=-1.39D-10 OVMax= 1.75D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.14D-08    CP:  1.00D+00  1.09D+00  1.07D+00  9.06D-01  1.05D+00
                    CP:  1.91D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2900.77693380524     Delta-E=       -0.000000000069 Rises=F Damp=F
 DIIS: error= 4.50D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.77693380524     IErMin=11 ErrMin= 4.50D-08
 ErrMax= 4.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-13 BMatP= 1.00D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-03-0.486D-03-0.379D-02-0.645D-02 0.125D-01 0.858D-01
 Coeff-Com:  0.539D-01-0.134D+00-0.255D+00 0.150D+00 0.110D+01
 Coeff:      0.106D-03-0.486D-03-0.379D-02-0.645D-02 0.125D-01 0.858D-01
 Coeff:      0.539D-01-0.134D+00-0.255D+00 0.150D+00 0.110D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=9.75D-09 MaxDP=1.02D-06 DE=-6.91D-11 OVMax= 4.07D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.83D-09    CP:  1.00D+00  1.09D+00  1.07D+00  9.05D-01  1.07D+00
                    CP:  1.96D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.24D+00
 E= -2900.77693380526     Delta-E=       -0.000000000018 Rises=F Damp=F
 DIIS: error= 2.21D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.77693380526     IErMin=12 ErrMin= 2.21D-08
 ErrMax= 2.21D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-13 BMatP= 9.42D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-03 0.201D-02-0.504D-02-0.144D-01-0.184D-01 0.366D-01
 Coeff-Com:  0.154D+00 0.113D+00-0.283D+00-0.193D+00 0.500D+00 0.709D+00
 Coeff:     -0.128D-03 0.201D-02-0.504D-02-0.144D-01-0.184D-01 0.366D-01
 Coeff:      0.154D+00 0.113D+00-0.283D+00-0.193D+00 0.500D+00 0.709D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.19D-09 MaxDP=1.97D-07 DE=-1.82D-11 OVMax= 8.40D-07

 Error on total polarization charges =  0.01347
 SCF Done:  E(UBHandHLYP) =  -2900.77693381     A.U. after   12 cycles
            NFock= 12  Conv=0.22D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.896613571555D+03 PE=-1.084879664608D+04 EE= 3.064844619414D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Thu May 20 10:14:00 2021, MaxMem=  4294967296 cpu:      5002.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   522
 NBasis=   522 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    522 NOA=    81 NOB=    80 NVA=   441 NVB=   442

 **** Warning!!: The largest alpha MO coefficient is  0.85943276D+02


 **** Warning!!: The largest beta MO coefficient is  0.85917672D+02

 Leave Link  801 at Thu May 20 10:14:00 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Thu May 20 10:14:06 2021, MaxMem=  4294967296 cpu:        75.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu May 20 10:14:07 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     244
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu May 20 10:28:04 2021, MaxMem=  4294967296 cpu:      9648.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965908 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 850000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 7.11D-14 1.00D-09 XBig12= 1.30D+02 1.98D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.11D-14 1.00D-09 XBig12= 1.05D+01 4.21D-01.
    102 vectors produced by pass  2 Test12= 7.11D-14 1.00D-09 XBig12= 2.45D-01 8.17D-02.
    102 vectors produced by pass  3 Test12= 7.11D-14 1.00D-09 XBig12= 2.84D-03 3.68D-03.
    102 vectors produced by pass  4 Test12= 7.11D-14 1.00D-09 XBig12= 3.04D-05 4.27D-04.
    102 vectors produced by pass  5 Test12= 7.11D-14 1.00D-09 XBig12= 2.85D-07 3.74D-05.
     98 vectors produced by pass  6 Test12= 7.11D-14 1.00D-09 XBig12= 2.35D-09 2.57D-06.
     33 vectors produced by pass  7 Test12= 7.11D-14 1.00D-09 XBig12= 2.02D-11 2.94D-07.
      3 vectors produced by pass  8 Test12= 7.11D-14 1.00D-09 XBig12= 1.84D-13 3.05D-08.
      3 vectors produced by pass  9 Test12= 7.11D-14 1.00D-09 XBig12= 3.59D-15 2.70D-09.
      3 vectors produced by pass 10 Test12= 7.11D-14 1.00D-09 XBig12= 8.00D-16 1.76D-09.
      3 vectors produced by pass 11 Test12= 7.11D-14 1.00D-09 XBig12= 4.15D-15 4.39D-09.
      3 vectors produced by pass 12 Test12= 7.11D-14 1.00D-09 XBig12= 3.34D-16 1.24D-09.
      3 vectors produced by pass 13 Test12= 7.11D-14 1.00D-09 XBig12= 1.31D-15 2.08D-09.
      3 vectors produced by pass 14 Test12= 7.11D-14 1.00D-09 XBig12= 2.14D-15 2.89D-09.
      1 vectors produced by pass 15 Test12= 7.11D-14 1.00D-09 XBig12= 6.04D-16 1.74D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.20D-14
 Solved reduced A of dimension   765 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      176.28 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu May 20 11:36:34 2021, MaxMem=  4294967296 cpu:     50042.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     244
 Leave Link  701 at Thu May 20 11:37:06 2021, MaxMem=  4294967296 cpu:       382.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu May 20 11:37:06 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu May 20 11:46:29 2021, MaxMem=  4294967296 cpu:      6882.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 9.17364765D-01-8.39872989D-03-3.16018595D+00
 Polarizability= 1.97347965D+02 4.64427544D+00 1.63578452D+02
                 4.44813189D+00-6.63162315D+00 1.67908053D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000957   -0.000002801   -0.000005455
      2        6          -0.000000354   -0.000006140   -0.000001667
      3        6          -0.000000159   -0.000004711    0.000000699
      4        1          -0.000000203   -0.000000063    0.000001754
      5        1          -0.000001392   -0.000006746    0.000003721
      6        1           0.000000557   -0.000004959   -0.000002369
      7        7          -0.000001487   -0.000005769    0.000002284
      8        1          -0.000000984   -0.000010995   -0.000003155
      9        1          -0.000001838   -0.000010761    0.000002064
     10        1          -0.000001835   -0.000006754    0.000006321
     11        8           0.000001751   -0.000003016   -0.000010830
     12        1           0.000002467   -0.000004313   -0.000013222
     13        8           0.000001616    0.000000975   -0.000005579
     14        1           0.000000733    0.000010641    0.000000726
     15        6           0.000000960    0.000006589   -0.000000456
     16        8          -0.000000368   -0.000005126    0.000000250
     17        1          -0.000000387    0.000009206    0.000005182
     18        1           0.000001777    0.000007118   -0.000005522
     19        1           0.000000532    0.000005247   -0.000000704
     20        6          -0.000000630   -0.000001929   -0.000000006
     21        1           0.000000875    0.000007190   -0.000000951
     22        7          -0.000000070    0.000004586    0.000002375
     23        6           0.000000001    0.000002948    0.000002902
     24        1           0.000000370   -0.000003482   -0.000002663
     25        8           0.000000013   -0.000005747   -0.000002072
     26        1          -0.000001566    0.000001967    0.000006031
     27        8          -0.000002682   -0.000002123    0.000012047
     28        8           0.000003455    0.000010763   -0.000008902
     29        1           0.000003002    0.000012764   -0.000009950
     30        1           0.000002322    0.000006410   -0.000009495
     31       29          -0.000000603    0.000000395    0.000002541
     32       17          -0.000000799    0.000006254    0.000007546
     33        1          -0.000002983   -0.000006390    0.000011955
     34        1          -0.000003050   -0.000001226    0.000014600
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000014600 RMS     0.000005283
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu May 20 11:46:29 2021, MaxMem=  4294967296 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000003109 RMS     0.000000723
 Search for a local minimum.
 Step number  10 out of a maximum of  184
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .72338D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  4.67D-07 DEPred=-1.55D-08 R=-3.01D+01
 Trust test=-3.01D+01 RLast= 2.58D-03 DXMaxT set to 1.21D-01
 ITU= -1 -1  1  0 -1  1  0  1  1  0
     Eigenvalues ---    0.00036   0.00065   0.00098   0.00125   0.00179
     Eigenvalues ---    0.00207   0.00243   0.00254   0.00293   0.00308
     Eigenvalues ---    0.00432   0.00529   0.00647   0.00819   0.01021
     Eigenvalues ---    0.01211   0.01303   0.01390   0.01586   0.01658
     Eigenvalues ---    0.01831   0.02022   0.02594   0.02947   0.03271
     Eigenvalues ---    0.03390   0.03621   0.03772   0.04244   0.04332
     Eigenvalues ---    0.04501   0.04696   0.04745   0.04814   0.04847
     Eigenvalues ---    0.04914   0.05226   0.05328   0.05719   0.06024
     Eigenvalues ---    0.06144   0.06440   0.06803   0.07093   0.07794
     Eigenvalues ---    0.08179   0.08599   0.09568   0.10301   0.11431
     Eigenvalues ---    0.12126   0.12947   0.13255   0.13551   0.14794
     Eigenvalues ---    0.15091   0.15635   0.16850   0.17202   0.17415
     Eigenvalues ---    0.17965   0.18910   0.20498   0.23374   0.24739
     Eigenvalues ---    0.24920   0.27919   0.30042   0.30625   0.32017
     Eigenvalues ---    0.34407   0.34918   0.35454   0.35734   0.35834
     Eigenvalues ---    0.36027   0.36322   0.36521   0.36614   0.37218
     Eigenvalues ---    0.39141   0.44101   0.47056   0.47471   0.47973
     Eigenvalues ---    0.48579   0.51353   0.54453   0.55850   0.56056
     Eigenvalues ---    0.57152   0.57516   0.57993   0.87237   0.89063
     Eigenvalues ---    1.02937
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9    8    7
 RFO step:  Lambda=-2.48836057D-10.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  1.20D-05 SmlDif=  1.00D-05
 RMS Error=  0.3462957977D-05 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.13101   -0.10661   -0.03020    0.00579
 Iteration  1 RMS(Cart)=  0.00013137 RMS(Int)=  0.00000082
 Iteration  2 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000082
 ITry= 1 IFail=0 DXMaxC= 6.81D-04 DCOld= 1.00D+10 DXMaxT= 1.21D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86521   0.00000   0.00000   0.00000   0.00000   2.86520
    R2        2.47955   0.00000   0.00000   0.00000   0.00000   2.47955
    R3        2.27375   0.00000   0.00000   0.00000   0.00000   2.27375
    R4        2.88603   0.00000   0.00000   0.00000   0.00000   2.88603
    R5        2.78065   0.00000   0.00001  -0.00001   0.00000   2.78065
    R6        2.05177   0.00000   0.00000   0.00000   0.00000   2.05178
    R7        2.04726   0.00000   0.00000   0.00000   0.00000   2.04726
    R8        2.04865   0.00000   0.00000   0.00000   0.00000   2.04865
    R9        2.04712   0.00000   0.00000   0.00000   0.00000   2.04712
   R10        1.90741   0.00000   0.00000   0.00000   0.00000   1.90741
   R11        1.90560   0.00000   0.00000   0.00000   0.00000   1.90560
   R12        3.86938   0.00000   0.00001   0.00000   0.00001   3.86939
   R13        1.80836   0.00000   0.00000   0.00000   0.00000   1.80836
   R14        3.71600   0.00000  -0.00001   0.00008   0.00006   3.71606
   R15        2.04745   0.00000   0.00000   0.00000   0.00000   2.04745
   R16        2.04900   0.00000   0.00000   0.00000   0.00000   2.04900
   R17        2.05105   0.00000   0.00000   0.00000   0.00000   2.05105
   R18        2.87715   0.00000   0.00000   0.00000   0.00000   2.87715
   R19        2.28736   0.00000   0.00000   0.00000   0.00000   2.28736
   R20        1.90362   0.00000   0.00000   0.00000   0.00000   1.90362
   R21        2.86525   0.00000   0.00000   0.00000   0.00000   2.86525
   R22        2.46462   0.00000   0.00000   0.00000   0.00000   2.46462
   R23        1.92441   0.00000   0.00000   0.00001   0.00000   1.92441
   R24        3.69303   0.00000  -0.00008  -0.00009  -0.00017   3.69286
   R25        2.77272   0.00000   0.00000   0.00000   0.00000   2.77271
   R26        3.82697   0.00000   0.00001  -0.00002  -0.00001   3.82697
   R27        2.05512   0.00000   0.00000   0.00000   0.00000   2.05511
   R28        1.80795   0.00000   0.00000   0.00000   0.00000   1.80795
   R29        4.43008   0.00000   0.00002   0.00000   0.00001   4.43009
   R30        1.80266   0.00000   0.00000   0.00000   0.00000   1.80266
   R31        1.80310   0.00000   0.00000   0.00000   0.00000   1.80310
   R32        1.79955   0.00000   0.00000   0.00000   0.00000   1.79955
   R33        1.81124   0.00000   0.00000   0.00000   0.00000   1.81123
   R34        4.38727   0.00000   0.00001   0.00000   0.00001   4.38728
    A1        2.05354   0.00000   0.00000  -0.00001  -0.00001   2.05353
    A2        2.14088   0.00000   0.00000   0.00001   0.00001   2.14088
    A3        2.08834   0.00000   0.00000   0.00000   0.00000   2.08834
    A4        1.91758   0.00000   0.00001   0.00000   0.00001   1.91759
    A5        1.90461   0.00000   0.00000   0.00000   0.00000   1.90461
    A6        1.88364   0.00000  -0.00001   0.00000  -0.00001   1.88362
    A7        1.93880   0.00000   0.00000   0.00000   0.00001   1.93880
    A8        1.90489   0.00000   0.00000   0.00000  -0.00001   1.90488
    A9        1.91350   0.00000   0.00000   0.00000   0.00000   1.91350
   A10        1.92936   0.00000   0.00000   0.00000   0.00000   1.92936
   A11        1.90424   0.00000   0.00000   0.00000   0.00000   1.90424
   A12        1.93964   0.00000   0.00000   0.00000  -0.00001   1.93964
   A13        1.90381   0.00000   0.00000   0.00000   0.00001   1.90382
   A14        1.90385   0.00000   0.00000   0.00000   0.00000   1.90384
   A15        1.88203   0.00000   0.00000   0.00000   0.00000   1.88203
   A16        1.91395   0.00000  -0.00001   0.00000  -0.00001   1.91394
   A17        1.91033   0.00000   0.00000   0.00000   0.00000   1.91034
   A18        2.04577   0.00000   0.00001  -0.00002  -0.00001   2.04576
   A19        1.85372   0.00000   0.00000   0.00000   0.00000   1.85372
   A20        1.83165   0.00000  -0.00001  -0.00001  -0.00001   1.83164
   A21        1.89812   0.00000   0.00001   0.00002   0.00003   1.89815
   A22        1.97657   0.00000   0.00000   0.00000   0.00000   1.97657
   A23        2.52640   0.00000   0.00002  -0.00006  -0.00004   2.52636
   A24        1.89629   0.00000   0.00000   0.00000   0.00000   1.89628
   A25        1.86417   0.00000   0.00000   0.00000   0.00000   1.86417
   A26        1.89994   0.00000   0.00000   0.00000   0.00000   1.89994
   A27        1.90450   0.00000   0.00000   0.00000   0.00000   1.90450
   A28        1.93899   0.00000   0.00001   0.00000   0.00001   1.93899
   A29        1.95756   0.00000   0.00000   0.00000   0.00000   1.95755
   A30        2.11781   0.00000   0.00000   0.00000   0.00000   2.11781
   A31        2.07805   0.00000   0.00000   0.00000   0.00001   2.07805
   A32        2.08663   0.00000   0.00000   0.00000  -0.00001   2.08662
   A33        2.79889   0.00000   0.00006   0.00007   0.00013   2.79902
   A34        1.87107   0.00000  -0.00001   0.00000   0.00000   1.87107
   A35        1.92475   0.00000  -0.00001   0.00000   0.00000   1.92475
   A36        1.92154   0.00000   0.00000  -0.00001  -0.00001   1.92153
   A37        1.91692   0.00000   0.00002   0.00000   0.00001   1.91694
   A38        1.86033   0.00000   0.00000   0.00000   0.00000   1.86033
   A39        1.96583   0.00000  -0.00001   0.00001   0.00000   1.96583
   A40        1.99611   0.00000   0.00000   0.00000   0.00000   1.99611
   A41        1.97312   0.00000   0.00001   0.00000   0.00001   1.97313
   A42        1.91234   0.00000   0.00000   0.00000   0.00000   1.91233
   A43        1.87016   0.00000   0.00000   0.00000   0.00000   1.87016
   A44        1.82207   0.00000  -0.00001   0.00000  -0.00001   1.82206
   A45        1.88090   0.00000   0.00000   0.00000  -0.00001   1.88089
   A46        1.97119   0.00000   0.00000   0.00000  -0.00001   1.97118
   A47        2.22442   0.00000   0.00004   0.00000   0.00004   2.22446
   A48        1.97651   0.00000  -0.00002   0.00002   0.00001   1.97652
   A49        1.85833   0.00000   0.00000   0.00000   0.00000   1.85833
   A50        2.22987   0.00000   0.00001  -0.00003  -0.00002   2.22985
   A51        1.72041   0.00000   0.00000   0.00001   0.00002   1.72043
   A52        1.85909   0.00000   0.00002  -0.00003   0.00000   1.85909
   A53        2.54870   0.00000   0.00005  -0.00009  -0.00004   2.54866
   A54        1.61723   0.00000   0.00004   0.00001   0.00005   1.61728
   A55        1.70187   0.00000   0.00002   0.00001   0.00002   1.70189
   A56        1.59104   0.00000  -0.00001   0.00000  -0.00001   1.59103
   A57        1.65872   0.00000   0.00000  -0.00001  -0.00002   1.65870
   A58        1.60441   0.00000  -0.00003   0.00001  -0.00002   1.60439
   A59        3.20827   0.00000   0.00003   0.00002   0.00004   3.20832
   A60        2.92005   0.00000  -0.00001   0.00000  -0.00001   2.92005
    D1       -1.29369   0.00000   0.00011   0.00006   0.00017  -1.29352
    D2        2.85987   0.00000   0.00010   0.00005   0.00015   2.86002
    D3        0.78158   0.00000   0.00011   0.00005   0.00016   0.78174
    D4        1.81621   0.00000   0.00012   0.00006   0.00018   1.81639
    D5       -0.31342   0.00000   0.00011   0.00005   0.00017  -0.31325
    D6       -2.39170   0.00000   0.00012   0.00005   0.00017  -2.39153
    D7       -0.08655   0.00000   0.00006   0.00002   0.00009  -0.08646
    D8        3.08574   0.00000   0.00005   0.00002   0.00007   3.08582
    D9       -2.97100   0.00000   0.00012   0.00016   0.00028  -2.97072
   D10        0.13829   0.00000   0.00014   0.00016   0.00029   0.13858
   D11       -1.10887   0.00000   0.00000   0.00000  -0.00001  -1.10888
   D12        3.08078   0.00000  -0.00001   0.00000  -0.00001   3.08076
   D13        1.00780   0.00000  -0.00001   0.00000  -0.00001   1.00779
   D14        1.00028   0.00000   0.00000   0.00000   0.00000   1.00029
   D15       -1.09325   0.00000   0.00000   0.00000   0.00000  -1.09326
   D16        3.11695   0.00000   0.00000   0.00000   0.00000   3.11695
   D17        3.11214   0.00000   0.00001   0.00000   0.00001   3.11215
   D18        1.01861   0.00000   0.00000   0.00000   0.00000   1.01861
   D19       -1.05437   0.00000   0.00000   0.00000   0.00001  -1.05437
   D20       -1.65615   0.00000   0.00004   0.00001   0.00005  -1.65610
   D21        2.59998   0.00000   0.00004   0.00001   0.00005   2.60003
   D22        0.42868   0.00000   0.00002   0.00000   0.00002   0.42870
   D23        2.51026   0.00000   0.00002   0.00001   0.00003   2.51029
   D24        0.48320   0.00000   0.00002   0.00001   0.00003   0.48324
   D25       -1.68810   0.00000   0.00001  -0.00001   0.00000  -1.68809
   D26        0.40347   0.00000   0.00002   0.00001   0.00003   0.40350
   D27       -1.62359   0.00000   0.00003   0.00001   0.00004  -1.62355
   D28        2.48830   0.00000   0.00001  -0.00001   0.00000   2.48830
   D29        3.02231   0.00000  -0.00013  -0.00002  -0.00015   3.02217
   D30        1.41145   0.00000  -0.00010  -0.00003  -0.00013   1.41132
   D31       -1.13283   0.00000  -0.00014  -0.00003  -0.00018  -1.13300
   D32       -2.74369   0.00000  -0.00012  -0.00004  -0.00016  -2.74385
   D33        0.84488   0.00000  -0.00014  -0.00003  -0.00017   0.84471
   D34       -0.76598   0.00000  -0.00012  -0.00004  -0.00016  -0.76614
   D35       -3.04606   0.00000  -0.00031  -0.00011  -0.00041  -3.04648
   D36        3.13919   0.00000  -0.00001   0.00000  -0.00002   3.13917
   D37        0.99248   0.00000  -0.00002  -0.00001  -0.00003   0.99245
   D38       -1.10565   0.00000  -0.00002  -0.00001  -0.00002  -1.10568
   D39        1.05175   0.00000  -0.00001   0.00000  -0.00001   1.05174
   D40       -1.09495   0.00000  -0.00002  -0.00001  -0.00003  -1.09498
   D41        3.09010   0.00000  -0.00002   0.00000  -0.00002   3.09008
   D42       -1.08496   0.00000  -0.00001  -0.00001  -0.00002  -1.08498
   D43        3.05152   0.00000  -0.00003  -0.00001  -0.00004   3.05149
   D44        0.95339   0.00000  -0.00002  -0.00001  -0.00003   0.95336
   D45       -2.47432   0.00000  -0.00004  -0.00002  -0.00007  -2.47439
   D46       -0.27289   0.00000  -0.00003  -0.00002  -0.00005  -0.27294
   D47        1.71920   0.00000  -0.00004  -0.00002  -0.00006   1.71914
   D48        0.70767   0.00000  -0.00004  -0.00002  -0.00007   0.70760
   D49        2.90911   0.00000  -0.00003  -0.00002  -0.00005   2.90905
   D50       -1.38199   0.00000  -0.00004  -0.00002  -0.00006  -1.38205
   D51        3.12309   0.00000  -0.00001  -0.00001  -0.00002   3.12308
   D52       -0.05798   0.00000  -0.00001  -0.00001  -0.00002  -0.05799
   D53       -2.84572   0.00000   0.00027   0.00006   0.00033  -2.84539
   D54        1.34608   0.00000   0.00027   0.00005   0.00032   1.34641
   D55       -0.78840   0.00000   0.00027   0.00005   0.00032  -0.78809
   D56        2.79988   0.00000  -0.00028  -0.00009  -0.00038   2.79950
   D57        0.72789   0.00000  -0.00035  -0.00005  -0.00039   0.72750
   D58       -1.45954   0.00000   0.00001  -0.00001   0.00001  -1.45953
   D59        2.60858   0.00000   0.00000  -0.00001  -0.00001   2.60857
   D60        0.65646   0.00000   0.00001  -0.00001   0.00000   0.65647
   D61        0.59882   0.00000   0.00001   0.00000   0.00001   0.59883
   D62       -1.61625   0.00000   0.00000  -0.00001   0.00000  -1.61625
   D63        2.71482   0.00000   0.00001   0.00000   0.00001   2.71483
   D64        2.66936   0.00000   0.00002   0.00000   0.00003   2.66938
   D65        0.45429   0.00000   0.00002   0.00000   0.00001   0.45430
   D66       -1.49782   0.00000   0.00002   0.00000   0.00002  -1.49780
   D67       -1.09442   0.00000   0.00004   0.00001   0.00005  -1.09437
   D68        0.51191   0.00000   0.00001   0.00002   0.00003   0.51194
   D69       -3.11817   0.00000   0.00004   0.00001   0.00006  -3.11812
   D70       -1.51184   0.00000   0.00001   0.00002   0.00003  -1.51181
   D71        1.06166   0.00000   0.00002   0.00001   0.00004   1.06169
   D72        2.66799   0.00000  -0.00001   0.00002   0.00001   2.66800
   D73        0.77049   0.00000   0.00001   0.00004   0.00005   0.77054
   D74       -2.14957   0.00000   0.00003   0.00003   0.00006  -2.14951
   D75        2.47415   0.00000   0.00003   0.00005   0.00008   2.47423
   D76       -1.60092   0.00000  -0.00002   0.00001  -0.00001  -1.60094
   D77        1.76221   0.00000  -0.00001   0.00000  -0.00001   1.76220
   D78        0.10274   0.00000  -0.00001   0.00001   0.00001   0.10275
   D79       -0.19055   0.00000   0.00012  -0.00005   0.00006  -0.19048
   D80       -2.52375   0.00000   0.00009  -0.00002   0.00007  -2.52368
         Item               Value     Threshold  Converged?
 Maximum Force            0.000003     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.000681     0.001800     YES
 RMS     Displacement     0.000131     0.001200     YES
 Predicted change in Energy=-9.951274D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5162         -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.3121         -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.2032         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.5272         -DE/DX =    0.0                 !
 ! R5    R(2,7)                  1.4715         -DE/DX =    0.0                 !
 ! R6    R(2,8)                  1.0858         -DE/DX =    0.0                 !
 ! R7    R(3,4)                  1.0834         -DE/DX =    0.0                 !
 ! R8    R(3,5)                  1.0841         -DE/DX =    0.0                 !
 ! R9    R(3,6)                  1.0833         -DE/DX =    0.0                 !
 ! R10   R(7,9)                  1.0094         -DE/DX =    0.0                 !
 ! R11   R(7,10)                 1.0084         -DE/DX =    0.0                 !
 ! R12   R(7,31)                 2.0476         -DE/DX =    0.0                 !
 ! R13   R(11,12)                0.9569         -DE/DX =    0.0                 !
 ! R14   R(13,30)                1.9664         -DE/DX =    0.0                 !
 ! R15   R(14,15)                1.0835         -DE/DX =    0.0                 !
 ! R16   R(15,18)                1.0843         -DE/DX =    0.0                 !
 ! R17   R(15,19)                1.0854         -DE/DX =    0.0                 !
 ! R18   R(15,23)                1.5225         -DE/DX =    0.0                 !
 ! R19   R(16,20)                1.2104         -DE/DX =    0.0                 !
 ! R20   R(17,22)                1.0074         -DE/DX =    0.0                 !
 ! R21   R(20,23)                1.5162         -DE/DX =    0.0                 !
 ! R22   R(20,25)                1.3042         -DE/DX =    0.0                 !
 ! R23   R(21,22)                1.0184         -DE/DX =    0.0                 !
 ! R24   R(21,28)                1.9543         -DE/DX =    0.0                 !
 ! R25   R(22,23)                1.4673         -DE/DX =    0.0                 !
 ! R26   R(22,31)                2.0251         -DE/DX =    0.0                 !
 ! R27   R(23,26)                1.0875         -DE/DX =    0.0                 !
 ! R28   R(24,25)                0.9567         -DE/DX =    0.0                 !
 ! R29   R(27,31)                2.3443         -DE/DX =    0.0                 !
 ! R30   R(27,33)                0.9539         -DE/DX =    0.0                 !
 ! R31   R(27,34)                0.9542         -DE/DX =    0.0                 !
 ! R32   R(28,29)                0.9523         -DE/DX =    0.0                 !
 ! R33   R(28,30)                0.9585         -DE/DX =    0.0                 !
 ! R34   R(31,32)                2.3216         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             117.6591         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             122.6631         -DE/DX =    0.0                 !
 ! A3    A(11,1,13)            119.6531         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              109.8693         -DE/DX =    0.0                 !
 ! A5    A(1,2,7)              109.1263         -DE/DX =    0.0                 !
 ! A6    A(1,2,8)              107.9245         -DE/DX =    0.0                 !
 ! A7    A(3,2,7)              111.0848         -DE/DX =    0.0                 !
 ! A8    A(3,2,8)              109.142          -DE/DX =    0.0                 !
 ! A9    A(7,2,8)              109.6352         -DE/DX =    0.0                 !
 ! A10   A(2,3,4)              110.5441         -DE/DX =    0.0                 !
 ! A11   A(2,3,5)              109.1048         -DE/DX =    0.0                 !
 ! A12   A(2,3,6)              111.1334         -DE/DX =    0.0                 !
 ! A13   A(4,3,5)              109.0806         -DE/DX =    0.0                 !
 ! A14   A(4,3,6)              109.0823         -DE/DX =    0.0                 !
 ! A15   A(5,3,6)              107.8324         -DE/DX =    0.0                 !
 ! A16   A(2,7,9)              109.6612         -DE/DX =    0.0                 !
 ! A17   A(2,7,10)             109.454          -DE/DX =    0.0                 !
 ! A18   A(2,7,31)             117.214          -DE/DX =    0.0                 !
 ! A19   A(9,7,10)             106.2102         -DE/DX =    0.0                 !
 ! A20   A(9,7,31)             104.9458         -DE/DX =    0.0                 !
 ! A21   A(10,7,31)            108.7543         -DE/DX =    0.0                 !
 ! A22   A(1,11,12)            113.2494         -DE/DX =    0.0                 !
 ! A23   A(1,13,30)            144.7518         -DE/DX =    0.0                 !
 ! A24   A(14,15,18)           108.6493         -DE/DX =    0.0                 !
 ! A25   A(14,15,19)           106.8093         -DE/DX =    0.0                 !
 ! A26   A(14,15,23)           108.8585         -DE/DX =    0.0                 !
 ! A27   A(18,15,19)           109.1196         -DE/DX =    0.0                 !
 ! A28   A(18,15,23)           111.0957         -DE/DX =    0.0                 !
 ! A29   A(19,15,23)           112.1598         -DE/DX =    0.0                 !
 ! A30   A(16,20,23)           121.3417         -DE/DX =    0.0                 !
 ! A31   A(16,20,25)           119.0633         -DE/DX =    0.0                 !
 ! A32   A(23,20,25)           119.5552         -DE/DX =    0.0                 !
 ! A33   A(22,21,28)           160.3646         -DE/DX =    0.0                 !
 ! A34   A(17,22,21)           107.2044         -DE/DX =    0.0                 !
 ! A35   A(17,22,23)           110.2801         -DE/DX =    0.0                 !
 ! A36   A(17,22,31)           110.0961         -DE/DX =    0.0                 !
 ! A37   A(21,22,23)           109.8316         -DE/DX =    0.0                 !
 ! A38   A(21,22,31)           106.5888         -DE/DX =    0.0                 !
 ! A39   A(23,22,31)           112.634          -DE/DX =    0.0                 !
 ! A40   A(15,23,20)           114.3687         -DE/DX =    0.0                 !
 ! A41   A(15,23,22)           113.0516         -DE/DX =    0.0                 !
 ! A42   A(15,23,26)           109.5688         -DE/DX =    0.0                 !
 ! A43   A(20,23,22)           107.1521         -DE/DX =    0.0                 !
 ! A44   A(20,23,26)           104.3968         -DE/DX =    0.0                 !
 ! A45   A(22,23,26)           107.7676         -DE/DX =    0.0                 !
 ! A46   A(20,25,24)           112.9409         -DE/DX =    0.0                 !
 ! A47   A(31,27,33)           127.4498         -DE/DX =    0.0                 !
 ! A48   A(31,27,34)           113.2459         -DE/DX =    0.0                 !
 ! A49   A(33,27,34)           106.4744         -DE/DX =    0.0                 !
 ! A50   A(21,28,29)           127.7619         -DE/DX =    0.0                 !
 ! A51   A(21,28,30)            98.5723         -DE/DX =    0.0                 !
 ! A52   A(29,28,30)           106.5179         -DE/DX =    0.0                 !
 ! A53   A(13,30,28)           146.0299         -DE/DX =    0.0                 !
 ! A54   A(7,31,27)             92.6606         -DE/DX =    0.0                 !
 ! A55   A(7,31,32)             97.51           -DE/DX =    0.0                 !
 ! A56   A(22,31,27)            91.16           -DE/DX =    0.0                 !
 ! A57   A(22,31,32)            95.0376         -DE/DX =    0.0                 !
 ! A58   A(27,31,32)            91.9257         -DE/DX =    0.0                 !
 ! A59   L(7,31,22,27,-1)      183.8206         -DE/DX =    0.0                 !
 ! A60   L(7,31,22,27,-2)      167.3066         -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)           -74.1229         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)           163.8583         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,8)            44.7815         -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)           104.0612         -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)           -17.9576         -DE/DX =    0.0                 !
 ! D6    D(13,1,2,8)          -137.0345         -DE/DX =    0.0                 !
 ! D7    D(2,1,11,12)           -4.959          -DE/DX =    0.0                 !
 ! D8    D(13,1,11,12)         176.8001         -DE/DX =    0.0                 !
 ! D9    D(2,1,13,30)         -170.2258         -DE/DX =    0.0                 !
 ! D10   D(11,1,13,30)           7.9234         -DE/DX =    0.0                 !
 ! D11   D(1,2,3,4)            -63.5337         -DE/DX =    0.0                 !
 ! D12   D(1,2,3,5)            176.5154         -DE/DX =    0.0                 !
 ! D13   D(1,2,3,6)             57.7425         -DE/DX =    0.0                 !
 ! D14   D(7,2,3,4)             57.312          -DE/DX =    0.0                 !
 ! D15   D(7,2,3,5)            -62.6389         -DE/DX =    0.0                 !
 ! D16   D(7,2,3,6)            178.5882         -DE/DX =    0.0                 !
 ! D17   D(8,2,3,4)            178.3128         -DE/DX =    0.0                 !
 ! D18   D(8,2,3,5)             58.3619         -DE/DX =    0.0                 !
 ! D19   D(8,2,3,6)            -60.411          -DE/DX =    0.0                 !
 ! D20   D(1,2,7,9)            -94.8903         -DE/DX =    0.0                 !
 ! D21   D(1,2,7,10)           148.9679         -DE/DX =    0.0                 !
 ! D22   D(1,2,7,31)            24.5617         -DE/DX =    0.0                 !
 ! D23   D(3,2,7,9)            143.8273         -DE/DX =    0.0                 !
 ! D24   D(3,2,7,10)            27.6855         -DE/DX =    0.0                 !
 ! D25   D(3,2,7,31)           -96.7207         -DE/DX =    0.0                 !
 ! D26   D(8,2,7,9)             23.117          -DE/DX =    0.0                 !
 ! D27   D(8,2,7,10)           -93.0248         -DE/DX =    0.0                 !
 ! D28   D(8,2,7,31)           142.569          -DE/DX =    0.0                 !
 ! D29   D(2,7,31,27)          173.1659         -DE/DX =    0.0                 !
 ! D30   D(2,7,31,32)           80.8701         -DE/DX =    0.0                 !
 ! D31   D(9,7,31,27)          -64.9061         -DE/DX =    0.0                 !
 ! D32   D(9,7,31,32)         -157.2019         -DE/DX =    0.0                 !
 ! D33   D(10,7,31,27)          48.4081         -DE/DX =    0.0                 !
 ! D34   D(10,7,31,32)         -43.8877         -DE/DX =    0.0                 !
 ! D35   D(1,13,30,28)        -174.5265         -DE/DX =    0.0                 !
 ! D36   D(14,15,23,20)        179.8622         -DE/DX =    0.0                 !
 ! D37   D(14,15,23,22)         56.865          -DE/DX =    0.0                 !
 ! D38   D(14,15,23,26)        -63.3492         -DE/DX =    0.0                 !
 ! D39   D(18,15,23,20)         60.2611         -DE/DX =    0.0                 !
 ! D40   D(18,15,23,22)        -62.7361         -DE/DX =    0.0                 !
 ! D41   D(18,15,23,26)        177.0497         -DE/DX =    0.0                 !
 ! D42   D(19,15,23,20)        -62.1634         -DE/DX =    0.0                 !
 ! D43   D(19,15,23,22)        174.8394         -DE/DX =    0.0                 !
 ! D44   D(19,15,23,26)         54.6252         -DE/DX =    0.0                 !
 ! D45   D(16,20,23,15)       -141.7684         -DE/DX =    0.0                 !
 ! D46   D(16,20,23,22)        -15.6353         -DE/DX =    0.0                 !
 ! D47   D(16,20,23,26)         98.503          -DE/DX =    0.0                 !
 ! D48   D(25,20,23,15)         40.5464         -DE/DX =    0.0                 !
 ! D49   D(25,20,23,22)        166.6795         -DE/DX =    0.0                 !
 ! D50   D(25,20,23,26)        -79.1822         -DE/DX =    0.0                 !
 ! D51   D(16,20,25,24)        178.94           -DE/DX =    0.0                 !
 ! D52   D(23,20,25,24)         -3.3218         -DE/DX =    0.0                 !
 ! D53   D(28,21,22,17)       -163.0476         -DE/DX =    0.0                 !
 ! D54   D(28,21,22,23)         77.125          -DE/DX =    0.0                 !
 ! D55   D(28,21,22,31)        -45.1721         -DE/DX =    0.0                 !
 ! D56   D(22,21,28,29)        160.4212         -DE/DX =    0.0                 !
 ! D57   D(22,21,28,30)         41.7053         -DE/DX =    0.0                 !
 ! D58   D(17,22,23,15)        -83.6255         -DE/DX =    0.0                 !
 ! D59   D(17,22,23,20)        149.4604         -DE/DX =    0.0                 !
 ! D60   D(17,22,23,26)         37.6127         -DE/DX =    0.0                 !
 ! D61   D(21,22,23,15)         34.3097         -DE/DX =    0.0                 !
 ! D62   D(21,22,23,20)        -92.6044         -DE/DX =    0.0                 !
 ! D63   D(21,22,23,26)        155.5479         -DE/DX =    0.0                 !
 ! D64   D(31,22,23,15)        152.9429         -DE/DX =    0.0                 !
 ! D65   D(31,22,23,20)         26.0287         -DE/DX =    0.0                 !
 ! D66   D(31,22,23,26)        -85.819          -DE/DX =    0.0                 !
 ! D67   D(17,22,31,27)        -62.7054         -DE/DX =    0.0                 !
 ! D68   D(17,22,31,32)         29.3305         -DE/DX =    0.0                 !
 ! D69   D(21,22,31,27)       -178.658          -DE/DX =    0.0                 !
 ! D70   D(21,22,31,32)        -86.6221         -DE/DX =    0.0                 !
 ! D71   D(23,22,31,27)         60.8285         -DE/DX =    0.0                 !
 ! D72   D(23,22,31,32)        152.8645         -DE/DX =    0.0                 !
 ! D73   D(33,27,31,7)          44.1456         -DE/DX =    0.0                 !
 ! D74   D(33,27,31,22)       -123.161          -DE/DX =    0.0                 !
 ! D75   D(33,27,31,32)        141.7583         -DE/DX =    0.0                 !
 ! D76   D(34,27,31,7)         -91.7261         -DE/DX =    0.0                 !
 ! D77   D(34,27,31,22)        100.9673         -DE/DX =    0.0                 !
 ! D78   D(34,27,31,32)          5.8867         -DE/DX =    0.0                 !
 ! D79   D(21,28,30,13)        -10.9175         -DE/DX =    0.0                 !
 ! D80   D(29,28,30,13)       -144.6            -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   28       0.044 Angstoms.
 Leave Link  103 at Thu May 20 11:46:38 2021, MaxMem=  4294967296 cpu:        96.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.137969   -1.523675    0.260691
      2          6           0       -2.715954   -0.346151    1.021110
      3          6           0       -3.872378    0.264146    0.232037
      4          1           0       -3.519718    0.664909   -0.710669
      5          1           0       -4.315537    1.064455    0.813747
      6          1           0       -4.643765   -0.471224    0.037845
      7          7           0       -1.653713    0.644792    1.255323
      8          1           0       -3.088679   -0.713238    1.972520
      9          1           0       -1.246884    0.497441    2.167235
     10          1           0       -2.055066    1.569727    1.272242
     11          8           0       -2.833118   -2.636348    0.240824
     12          1           0       -3.617970   -2.601212    0.787191
     13          8           0       -1.097557   -1.460949   -0.340429
     14          1           0        4.199575   -0.354304   -1.716926
     15          6           0        3.885829   -0.788294   -0.775061
     16          8           0        1.091916   -0.319935    1.441808
     17          1           0        1.827449    1.021875   -1.706968
     18          1           0        3.517919   -1.791182   -0.960872
     19          1           0        4.768400   -0.844296   -0.145807
     20          6           0        2.266406   -0.408399    1.162762
     21          1           0        1.489722   -0.569564   -1.597802
     22          7           0        1.647762    0.276530   -1.053566
     23          6           0        2.800986    0.089297   -0.165947
     24          1           0        3.993083   -0.946380    1.726855
     25          8           0        3.091545   -0.901921    2.043994
     26          1           0        3.210253    1.071640    0.058114
     27          8           0        0.845307    2.584615    0.900399
     28          8           0        0.929674   -2.384502   -2.057693
     29          1           0        0.778879   -2.745948   -2.925712
     30          1           0        0.082730   -2.390676   -1.609028
     31         29           0       -0.066434    0.639486   -0.038176
     32         17           0       -1.068192    1.842329   -1.752727
     33          1           0        0.935225    2.794656    1.826560
     34          1           0        0.552880    3.383785    0.468848
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516202   0.000000
     3  C    2.491043   1.527224   0.000000
     4  H    2.764538   2.160402   1.083363   0.000000
     5  H    3.427257   2.142772   1.084099   1.765449   0.000000
     6  H    2.726963   2.167696   1.083290   1.764810   1.751590
     7  N    2.434347   1.471455   2.472747   2.710628   2.730644
     8  H    2.119202   1.085752   2.144468   3.047062   2.451148
     9  H    2.917851   2.045340   3.269959   3.670988   3.401480
    10  H    3.255648   2.042162   2.467628   2.625993   2.361196
    11  O    1.312124   2.422308   3.081071   3.503577   4.027623
    12  H    1.904913   2.440011   2.929709   3.594549   3.731544
    13  O    1.203219   2.390768   3.317122   3.243950   4.250315
    14  H    6.741132   7.437840   8.326906   7.851040   8.995795
    15  C    6.156273   6.856039   7.893773   7.547057   8.556833
    16  O    3.643650   3.831129   5.142850   5.183652   5.617077
    17  H    5.106471   5.473246   6.068107   5.450893   6.640188
    18  H    5.792482   6.699071   7.762983   7.458105   8.524493
    19  H    6.951599   7.591140   8.719773   8.443321   9.331773
    20  C    4.632072   4.984762   6.245257   6.175837   6.753746
    21  H    4.186223   4.959469   5.726735   5.235018   6.495123
    22  N    4.393150   4.871759   5.667881   5.193387   6.298303
    23  C    5.213153   5.659978   6.687506   6.370192   7.249526
    24  H    6.330300   6.772705   8.097242   8.061015   8.597115
    25  O    5.560086   5.923024   7.289658   7.331570   7.761765
    26  H    5.948123   6.169070   7.130635   6.785939   7.563634
    27  O    5.117343   4.613734   5.299795   5.033314   5.380772
    28  O    3.940350   5.188884   5.942887   5.559719   6.903095
    29  H    4.489445   5.792262   6.377008   5.917626   7.379417
    30  H    3.029693   4.350902   5.106905   4.808459   6.095287
    31  Cu   3.009957   3.018861   3.833941   3.518247   4.354452
    32  Cl   4.065495   3.898556   3.780662   2.912419   4.211547
    33  H    5.526702   4.883085   5.662069   5.551564   5.620488
    34  H    5.600639   4.990260   5.419514   5.036825   5.403678
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.415868   0.000000
     8  H    2.493959   2.101844   0.000000
     9  H    4.124489   1.009359   2.212661   0.000000
    10  H    3.520025   1.008402   2.602052   1.613681   0.000000
    11  O    2.829735   3.631265   2.600468   4.005975   4.400029
    12  H    2.480044   3.822826   2.291200   4.138626   4.480477
    13  O    3.701112   2.699977   3.142192   3.185274   3.564060
    14  H    9.016516   6.640289   8.176766   6.743597   7.194273
    15  C    8.574107   6.071468   7.496572   6.054335   6.711628
    16  O    5.906948   2.916154   4.232460   2.581538   3.674653
    17  H    6.866609   4.586485   6.381032   4.973531   4.924404
    18  H    8.327834   6.131172   7.308481   6.142166   6.880456
    19  H    9.421346   6.739739   8.138684   6.582862   7.375504
    20  C    7.001417   4.060186   5.424534   3.764668   4.753955
    21  H    6.348596   4.415446   5.807719   4.775251   5.037781
    22  N    6.429123   4.045531   5.707076   4.336051   4.559899
    23  C    7.468603   4.708813   6.317061   4.689944   5.276486
    24  H    8.813266   5.885616   7.089856   5.453055   6.566397
    25  O    8.002821   5.052899   6.183516   4.560194   5.761271
    26  H    8.004151   5.027293   6.821091   4.964290   5.426397
    27  O    6.341298   3.183391   5.244189   3.215343   3.095226
    28  O    6.254209   5.179439   5.931518   5.558149   5.969344
    29  H    6.584990   5.907256   6.563733   6.368784   6.654255
    30  H    5.360619   4.520377   5.069430   4.936523   5.343845
    31  Cu   4.710776   2.047589   3.873851   2.505489   2.556795
    32  Cl   4.619891   3.290181   4.948814   4.148103   3.193536
    33  H    6.707503   3.413330   5.340264   3.186668   3.278652
    34  H    6.484750   3.604120   5.683976   3.801928   3.276833
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.956945   0.000000
    13  O    2.175222   2.987341   0.000000
    14  H    7.648483   8.510771   5.583818   0.000000
    15  C    7.042129   7.876186   5.047327   1.083464   0.000000
    16  O    4.713176   5.274066   3.045008   4.431290   3.597196
    17  H    6.236776   7.000013   4.072776   2.742435   2.895184
    18  H    6.518747   7.391400   4.668686   1.760935   1.084281
    19  H    7.819464   8.619074   5.901491   1.741284   1.085371
    20  C    5.640822   6.290895   3.831931   3.468815   2.553823
    21  H    5.132162   5.992019   3.011572   2.720999   2.542848
    22  N    5.498963   6.276760   3.326285   2.711042   2.494065
    23  C    6.271980   7.024977   4.199088   2.135034   1.522522
    24  H    7.187580   7.845353   5.518429   3.500403   2.509199
    25  O    6.431274   7.034539   4.852480   3.958806   2.931019
    26  H    7.092594   7.787556   5.012990   2.482507   2.147077
    27  O    6.420615   6.842986   4.656282   5.170953   4.840295
    28  O    4.416471   5.368556   2.812759   3.863946   3.596091
    29  H    4.804736   5.756638   3.443243   4.345376   4.255684
    30  H    3.461860   4.413770   1.966421   4.594222   4.210308
    31  Cu   4.296914   4.878192   2.359321   4.690912   4.266373
    32  Cl   5.210351   5.718182   3.592644   5.707526   5.693710
    33  H    6.797850   7.136334   5.190203   5.755713   5.320905
    34  H    6.910787   7.301885   5.181729   5.661210   5.482892
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.500894   0.000000
    18  H    3.717920   3.365656   0.000000
    19  H    4.038813   3.816937   1.767661   0.000000
    20  C    1.210421   3.236313   2.826340   2.856980   0.000000
    21  H    3.075678   1.630539   2.451860   3.596317   2.872269
    22  N    2.625191   1.007354   2.789536   3.437827   2.400825
    23  C    2.381862   2.047492   2.163816   2.177779   1.516228
    24  H    2.981686   4.511667   2.857157   2.029384   1.894475
    25  O    2.167914   4.400983   3.162563   2.758694   1.304219
    26  H    2.887636   2.242797   3.054299   2.477946   2.074033
    27  O    2.964853   3.194546   5.454795   5.314380   3.323626
    28  O    4.066357   3.540115   2.872987   4.556683   4.007888
    29  H    5.005873   4.096502   3.503501   5.221153   4.938876
    30  H    3.822829   3.833946   3.546834   5.146631   4.047306
    31  Cu   2.110122   2.553015   4.427991   5.058539   2.825325
    32  Cl   4.421143   3.009979   5.904393   6.623137   4.968440
    33  H    3.142175   4.052732   5.955670   5.641404   3.531605
    34  H    3.867138   3.455043   6.133176   6.002090   4.218810
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.018354   0.000000
    23  C    2.050298   1.467259   0.000000
    24  H    4.178774   3.837548   2.465040   0.000000
    25  O    3.992365   3.614987   2.439422   0.956727   0.000000
    26  H    2.897557   2.075912   1.087520   2.733116   2.802277
    27  O    4.074939   3.128765   3.344904   4.802025   4.302246
    28  O    1.954265   2.933430   3.633207   5.076955   4.867809
    29  H    2.646751   3.659954   4.443404   5.934302   5.783324
    30  H    2.301348   3.141951   3.952425   5.339005   4.961243
    31  Cu   2.513137   2.025148   2.922521   4.702125   4.084629
    32  Cl   3.519113   3.212002   4.534482   6.745435   6.264935
    33  H    4.832360   3.891503   3.843191   4.832783   4.285052
    34  H    4.558255   3.629263   4.038638   5.671676   5.224288
                   26         27         28         29         30
    26  H    0.000000
    27  O    2.931128   0.000000
    28  O    4.650010   5.783558   0.000000
    29  H    5.421142   6.561893   0.952282   0.000000
    30  H    4.954634   5.624257   0.958464   1.531176   0.000000
    31  Cu   3.306465   2.344295   3.770303   4.529193   3.416388
    32  Cl   4.709374   3.354332   4.685144   5.083291   4.389032
    33  H    3.357371   0.953927   6.473880   7.301153   6.278350
    34  H    3.546315   0.954161   6.308607   7.010545   6.154918
                   31         32         33         34
    31  Cu   0.000000
    32  Cl   2.321645   0.000000
    33  H    3.020814   4.210926   0.000000
    34  H    2.858636   3.152674   1.528608   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.67D-15
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.135574    1.511075   -0.295391
      2          6           0       -2.715705    0.323813   -1.038846
      3          6           0       -3.874791   -0.271507   -0.242274
      4          1           0       -3.524443   -0.659016    0.706814
      5          1           0       -4.319323   -1.079274   -0.812515
      6          1           0       -4.644464    0.468738   -0.060178
      7          7           0       -1.655809   -0.673346   -1.256731
      8          1           0       -3.086197    0.677574   -1.996158
      9          1           0       -1.247390   -0.540772   -2.170199
     10          1           0       -2.059610   -1.597362   -1.260319
     11          8           0       -2.827773    2.625762   -0.293156
     12          1           0       -3.611997    2.584515   -0.839996
     13          8           0       -1.096125    1.454615    0.308010
     14          1           0        4.196218    0.354697    1.708121
     15          6           0        3.884871    0.775340    0.759429
     16          8           0        1.092632    0.281189   -1.453947
     17          1           0        1.820437   -1.015179    1.715593
     18          1           0        3.519399    1.781875    0.929679
     19          1           0        4.768414    0.819554    0.130601
     20          6           0        2.266986    0.370714   -1.174670
     21          1           0        1.487108    0.575334    1.582113
     22          7           0        1.643602   -0.279246    1.050843
     23          6           0        2.798487   -0.108410    0.162078
     24          1           0        3.995834    0.895589   -1.744429
     25          8           0        3.094598    0.848769   -2.062086
     26          1           0        3.205422   -1.095086   -0.046670
     27          8           0        0.837549   -2.614247   -0.869370
     28          8           0        0.931310    2.398446    2.013972
     29          1           0        0.780340    2.773273    2.876268
     30          1           0        0.084975    2.400135    1.564118
     31         29           0       -0.070223   -0.652845    0.038690
     32         17           0       -1.077444   -1.827170    1.769732
     33          1           0        0.928122   -2.838397   -1.792153
     34          1           0        0.542420   -3.406076   -0.426277
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5025198      0.2983025      0.2668565
 Leave Link  202 at Thu May 20 11:46:39 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.36894-102.74264 -39.74234 -34.82759 -34.81267
 Alpha  occ. eigenvalues --  -34.78638 -19.77072 -19.76453 -19.72352 -19.71390
 Alpha  occ. eigenvalues --  -19.71298 -19.68889 -14.85350 -14.84385 -10.77559
 Alpha  occ. eigenvalues --  -10.76915 -10.66900 -10.66816 -10.59865 -10.59746
 Alpha  occ. eigenvalues --   -9.81934  -7.46983  -7.46686  -7.46676  -4.77146
 Alpha  occ. eigenvalues --   -3.23414  -3.20497  -3.15286  -1.31345  -1.30491
 Alpha  occ. eigenvalues --   -1.22213  -1.21355  -1.18554  -1.16276  -1.08231
 Alpha  occ. eigenvalues --   -1.07731  -0.90400  -0.90025  -0.86138  -0.80012
 Alpha  occ. eigenvalues --   -0.79318  -0.76304  -0.75493  -0.66688  -0.65719
 Alpha  occ. eigenvalues --   -0.64974  -0.64328  -0.63556  -0.62686  -0.62057
 Alpha  occ. eigenvalues --   -0.60791  -0.60014  -0.58458  -0.58045  -0.57687
 Alpha  occ. eigenvalues --   -0.57103  -0.55025  -0.54971  -0.53634  -0.52912
 Alpha  occ. eigenvalues --   -0.52558  -0.51146  -0.50415  -0.50054  -0.49192
 Alpha  occ. eigenvalues --   -0.48763  -0.48213  -0.47681  -0.46190  -0.45518
 Alpha  occ. eigenvalues --   -0.44435  -0.43611  -0.43504  -0.42304  -0.41353
 Alpha  occ. eigenvalues --   -0.40998  -0.40538  -0.39328  -0.34246  -0.33989
 Alpha  occ. eigenvalues --   -0.33738
 Alpha virt. eigenvalues --   -0.00748   0.00494   0.01396   0.01413   0.01938
 Alpha virt. eigenvalues --    0.02201   0.03184   0.03598   0.03900   0.04367
 Alpha virt. eigenvalues --    0.05125   0.05543   0.05903   0.06244   0.06353
 Alpha virt. eigenvalues --    0.06706   0.07906   0.08235   0.08536   0.08928
 Alpha virt. eigenvalues --    0.09708   0.09752   0.10158   0.10685   0.11057
 Alpha virt. eigenvalues --    0.11430   0.11658   0.12367   0.12960   0.13236
 Alpha virt. eigenvalues --    0.13907   0.14111   0.14308   0.14509   0.15077
 Alpha virt. eigenvalues --    0.15182   0.15461   0.15622   0.15858   0.15961
 Alpha virt. eigenvalues --    0.16520   0.16791   0.17413   0.17761   0.18293
 Alpha virt. eigenvalues --    0.18516   0.18615   0.18796   0.19128   0.19856
 Alpha virt. eigenvalues --    0.20350   0.20857   0.21569   0.21676   0.22027
 Alpha virt. eigenvalues --    0.22290   0.22762   0.23073   0.23307   0.23502
 Alpha virt. eigenvalues --    0.23633   0.24257   0.24461   0.24901   0.25368
 Alpha virt. eigenvalues --    0.25942   0.26152   0.26294   0.26732   0.27200
 Alpha virt. eigenvalues --    0.28057   0.28443   0.28831   0.29345   0.29908
 Alpha virt. eigenvalues --    0.30416   0.30619   0.30915   0.31212   0.31239
 Alpha virt. eigenvalues --    0.32232   0.32543   0.33327   0.33385   0.33944
 Alpha virt. eigenvalues --    0.34349   0.34713   0.35196   0.35411   0.35871
 Alpha virt. eigenvalues --    0.37007   0.37037   0.37508   0.38145   0.38445
 Alpha virt. eigenvalues --    0.38661   0.39640   0.40206   0.40778   0.41311
 Alpha virt. eigenvalues --    0.41911   0.42916   0.43214   0.43782   0.44512
 Alpha virt. eigenvalues --    0.45084   0.46021   0.46645   0.46830   0.48270
 Alpha virt. eigenvalues --    0.48877   0.49663   0.50684   0.51528   0.51904
 Alpha virt. eigenvalues --    0.52998   0.53563   0.53854   0.54611   0.55384
 Alpha virt. eigenvalues --    0.56569   0.57005   0.57773   0.58734   0.59932
 Alpha virt. eigenvalues --    0.60575   0.61371   0.61653   0.62490   0.63437
 Alpha virt. eigenvalues --    0.64350   0.64713   0.65083   0.65830   0.66457
 Alpha virt. eigenvalues --    0.67321   0.67820   0.68681   0.69662   0.70384
 Alpha virt. eigenvalues --    0.71378   0.72573   0.73698   0.74067   0.74414
 Alpha virt. eigenvalues --    0.75140   0.75225   0.77227   0.77338   0.77783
 Alpha virt. eigenvalues --    0.79125   0.79783   0.80612   0.81747   0.82062
 Alpha virt. eigenvalues --    0.82528   0.84021   0.85514   0.87100   0.88453
 Alpha virt. eigenvalues --    0.90155   0.91135   0.93780   0.96036   0.98897
 Alpha virt. eigenvalues --    0.99020   1.00232   1.01632   1.02817   1.04585
 Alpha virt. eigenvalues --    1.06106   1.06410   1.07977   1.08837   1.09568
 Alpha virt. eigenvalues --    1.10423   1.12059   1.13630   1.15174   1.15739
 Alpha virt. eigenvalues --    1.16935   1.18469   1.18643   1.20003   1.20299
 Alpha virt. eigenvalues --    1.21192   1.22316   1.22711   1.24947   1.25336
 Alpha virt. eigenvalues --    1.26528   1.27415   1.28123   1.28809   1.30032
 Alpha virt. eigenvalues --    1.32026   1.32414   1.34293   1.35250   1.36159
 Alpha virt. eigenvalues --    1.37981   1.38706   1.40211   1.41625   1.42572
 Alpha virt. eigenvalues --    1.43162   1.45450   1.46158   1.47769   1.49081
 Alpha virt. eigenvalues --    1.50185   1.51635   1.53030   1.54150   1.54468
 Alpha virt. eigenvalues --    1.55393   1.56120   1.58263   1.59436   1.60145
 Alpha virt. eigenvalues --    1.61184   1.63163   1.63629   1.65784   1.67539
 Alpha virt. eigenvalues --    1.68281   1.69373   1.70156   1.71049   1.71769
 Alpha virt. eigenvalues --    1.72226   1.73010   1.74473   1.74929   1.76230
 Alpha virt. eigenvalues --    1.76353   1.77048   1.77684   1.79485   1.80912
 Alpha virt. eigenvalues --    1.81938   1.82490   1.84714   1.85267   1.86965
 Alpha virt. eigenvalues --    1.87100   1.88530   1.89921   1.91815   1.93266
 Alpha virt. eigenvalues --    1.93373   1.94322   1.96454   1.98255   1.99305
 Alpha virt. eigenvalues --    2.01744   2.03752   2.05420   2.05721   2.06922
 Alpha virt. eigenvalues --    2.07256   2.08844   2.09406   2.12147   2.13064
 Alpha virt. eigenvalues --    2.15112   2.16334   2.18038   2.18823   2.19583
 Alpha virt. eigenvalues --    2.20552   2.22324   2.24412   2.25934   2.26431
 Alpha virt. eigenvalues --    2.27870   2.30285   2.31751   2.32954   2.34741
 Alpha virt. eigenvalues --    2.37004   2.37279   2.40653   2.41673   2.43193
 Alpha virt. eigenvalues --    2.43398   2.46616   2.47040   2.49884   2.50557
 Alpha virt. eigenvalues --    2.56035   2.59175   2.61117   2.61810   2.62281
 Alpha virt. eigenvalues --    2.62725   2.64502   2.65297   2.66960   2.68298
 Alpha virt. eigenvalues --    2.68941   2.69202   2.69737   2.71506   2.72374
 Alpha virt. eigenvalues --    2.72744   2.73675   2.75750   2.76061   2.77934
 Alpha virt. eigenvalues --    2.80273   2.81592   2.82114   2.82997   2.84100
 Alpha virt. eigenvalues --    2.86945   2.88727   2.90468   2.94250   2.96323
 Alpha virt. eigenvalues --    2.97006   2.99390   3.01019   3.01385   3.01922
 Alpha virt. eigenvalues --    3.03824   3.06481   3.06972   3.10713   3.11851
 Alpha virt. eigenvalues --    3.12387   3.15179   3.16205   3.16634   3.19365
 Alpha virt. eigenvalues --    3.20964   3.24289   3.25733   3.26643   3.27952
 Alpha virt. eigenvalues --    3.28875   3.30325   3.31375   3.33154   3.36835
 Alpha virt. eigenvalues --    3.37524   3.42885   3.44388   3.45572   3.46253
 Alpha virt. eigenvalues --    3.48357   3.49069   3.51087   3.52188   3.66896
 Alpha virt. eigenvalues --    3.67104   3.69821   3.71914   3.83269   3.84063
 Alpha virt. eigenvalues --    3.86795   3.89592   3.94602   3.95341   3.96879
 Alpha virt. eigenvalues --    3.97304   4.02158   4.02836   4.03455   4.05447
 Alpha virt. eigenvalues --    4.05607   4.06854   4.08758   4.10707   4.11509
 Alpha virt. eigenvalues --    4.13845   4.15117   4.17211   4.20631   4.24488
 Alpha virt. eigenvalues --    4.28765   4.29594   4.35869   4.39018   4.47909
 Alpha virt. eigenvalues --    4.50938   4.90950   4.91021   4.98957   5.00284
 Alpha virt. eigenvalues --    5.16342   5.18681   5.24672   5.25975   5.26336
 Alpha virt. eigenvalues --    5.28281   5.48467   5.48594   5.59409   5.60042
 Alpha virt. eigenvalues --    5.66258   5.68169   5.84591   5.85733   5.87314
 Alpha virt. eigenvalues --    5.91963   6.14719   6.16481   7.64801   7.68677
 Alpha virt. eigenvalues --    7.70020   7.80026   7.83709  10.08894  10.19065
 Alpha virt. eigenvalues --   10.21361  10.30079  24.21806  24.21848  24.25969
 Alpha virt. eigenvalues --   24.28932  24.39611  24.40160  26.37049  26.52937
 Alpha virt. eigenvalues --   26.87606  32.99272  36.10288  36.13147  43.76874
 Alpha virt. eigenvalues --   43.78793  43.84918  50.48748  50.49467  50.53677
 Alpha virt. eigenvalues --   50.54236  50.61919  50.63142 185.52524 217.13756
 Alpha virt. eigenvalues --  982.31579
  Beta  occ. eigenvalues -- -325.36889-102.74197 -39.71287 -34.78739 -34.78323
  Beta  occ. eigenvalues --  -34.77781 -19.77069 -19.76454 -19.72197 -19.71388
  Beta  occ. eigenvalues --  -19.71298 -19.68890 -14.85161 -14.84170 -10.77562
  Beta  occ. eigenvalues --  -10.76912 -10.66905 -10.66820 -10.59860 -10.59746
  Beta  occ. eigenvalues --   -9.81867  -7.46760  -7.46647  -7.46638  -4.70590
  Beta  occ. eigenvalues --   -3.13033  -3.12333  -3.11635  -1.31257  -1.30488
  Beta  occ. eigenvalues --   -1.22010  -1.21347  -1.18552  -1.16276  -1.07935
  Beta  occ. eigenvalues --   -1.07389  -0.90310  -0.89913  -0.85627  -0.79955
  Beta  occ. eigenvalues --   -0.79306  -0.76139  -0.75471  -0.66560  -0.65158
  Beta  occ. eigenvalues --   -0.64934  -0.64110  -0.62928  -0.61987  -0.61270
  Beta  occ. eigenvalues --   -0.60309  -0.58367  -0.57940  -0.57318  -0.56784
  Beta  occ. eigenvalues --   -0.53929  -0.53583  -0.52982  -0.51320  -0.50748
  Beta  occ. eigenvalues --   -0.50383  -0.49824  -0.49335  -0.49024  -0.48645
  Beta  occ. eigenvalues --   -0.48214  -0.47281  -0.46111  -0.45542  -0.44260
  Beta  occ. eigenvalues --   -0.43843  -0.43461  -0.42330  -0.41519  -0.40930
  Beta  occ. eigenvalues --   -0.40772  -0.39399  -0.36400  -0.33818  -0.33516
  Beta virt. eigenvalues --   -0.02996  -0.00690   0.00505   0.01413   0.01419
  Beta virt. eigenvalues --    0.01949   0.02206   0.03194   0.03606   0.03923
  Beta virt. eigenvalues --    0.04385   0.05131   0.05569   0.05921   0.06249
  Beta virt. eigenvalues --    0.06356   0.06714   0.07953   0.08241   0.08543
  Beta virt. eigenvalues --    0.08935   0.09719   0.09766   0.10210   0.10700
  Beta virt. eigenvalues --    0.11062   0.11445   0.11689   0.12383   0.12990
  Beta virt. eigenvalues --    0.13265   0.13934   0.14117   0.14317   0.14528
  Beta virt. eigenvalues --    0.15086   0.15216   0.15528   0.15633   0.15878
  Beta virt. eigenvalues --    0.16042   0.16545   0.16805   0.17508   0.17788
  Beta virt. eigenvalues --    0.18335   0.18550   0.18627   0.18811   0.19142
  Beta virt. eigenvalues --    0.19938   0.20375   0.20886   0.21628   0.21716
  Beta virt. eigenvalues --    0.22109   0.22339   0.22792   0.23141   0.23336
  Beta virt. eigenvalues --    0.23522   0.23665   0.24282   0.24486   0.24959
  Beta virt. eigenvalues --    0.25413   0.25996   0.26256   0.26333   0.26797
  Beta virt. eigenvalues --    0.27236   0.28088   0.28463   0.28944   0.29389
  Beta virt. eigenvalues --    0.29983   0.30437   0.30672   0.30930   0.31247
  Beta virt. eigenvalues --    0.31286   0.32278   0.32580   0.33355   0.33413
  Beta virt. eigenvalues --    0.33972   0.34374   0.34755   0.35224   0.35451
  Beta virt. eigenvalues --    0.35912   0.37034   0.37111   0.37588   0.38247
  Beta virt. eigenvalues --    0.38531   0.38680   0.39656   0.40224   0.40824
  Beta virt. eigenvalues --    0.41373   0.41949   0.42944   0.43258   0.43807
  Beta virt. eigenvalues --    0.44611   0.45140   0.46044   0.46689   0.46916
  Beta virt. eigenvalues --    0.48335   0.48946   0.49712   0.50716   0.51576
  Beta virt. eigenvalues --    0.51965   0.53042   0.53645   0.53908   0.54726
  Beta virt. eigenvalues --    0.55540   0.56630   0.57111   0.57912   0.58834
  Beta virt. eigenvalues --    0.60023   0.60616   0.61415   0.61720   0.62530
  Beta virt. eigenvalues --    0.63475   0.64367   0.64762   0.65105   0.65848
  Beta virt. eigenvalues --    0.66490   0.67361   0.67899   0.68717   0.69682
  Beta virt. eigenvalues --    0.70413   0.71407   0.72600   0.73793   0.74093
  Beta virt. eigenvalues --    0.74472   0.75256   0.75273   0.77256   0.77359
  Beta virt. eigenvalues --    0.77820   0.79218   0.79815   0.80630   0.81766
  Beta virt. eigenvalues --    0.82088   0.82681   0.84103   0.85621   0.87162
  Beta virt. eigenvalues --    0.89275   0.90188   0.91349   0.93855   0.96179
  Beta virt. eigenvalues --    0.98981   0.99139   1.00296   1.02069   1.02973
  Beta virt. eigenvalues --    1.04714   1.06223   1.06543   1.08046   1.08952
  Beta virt. eigenvalues --    1.09742   1.10575   1.12247   1.13680   1.15230
  Beta virt. eigenvalues --    1.15761   1.16988   1.18523   1.18711   1.20072
  Beta virt. eigenvalues --    1.20419   1.21291   1.22349   1.22824   1.24994
  Beta virt. eigenvalues --    1.25387   1.26619   1.27460   1.28280   1.28847
  Beta virt. eigenvalues --    1.30107   1.32132   1.32540   1.34388   1.35323
  Beta virt. eigenvalues --    1.36221   1.38134   1.38834   1.40248   1.41695
  Beta virt. eigenvalues --    1.42655   1.43259   1.45590   1.46260   1.47808
  Beta virt. eigenvalues --    1.49137   1.50260   1.51679   1.53097   1.54243
  Beta virt. eigenvalues --    1.54483   1.55455   1.56179   1.58319   1.59471
  Beta virt. eigenvalues --    1.60210   1.61272   1.63303   1.63646   1.65924
  Beta virt. eigenvalues --    1.67721   1.68339   1.69414   1.70345   1.71289
  Beta virt. eigenvalues --    1.72093   1.72286   1.73281   1.74493   1.74962
  Beta virt. eigenvalues --    1.76288   1.76386   1.77084   1.77741   1.79645
  Beta virt. eigenvalues --    1.81349   1.82011   1.82608   1.84888   1.85319
  Beta virt. eigenvalues --    1.87018   1.87205   1.88684   1.90021   1.91963
  Beta virt. eigenvalues --    1.93356   1.93434   1.94381   1.96567   1.98426
  Beta virt. eigenvalues --    1.99499   2.02040   2.03901   2.05675   2.06029
  Beta virt. eigenvalues --    2.07062   2.07401   2.09021   2.09501   2.12393
  Beta virt. eigenvalues --    2.13190   2.15316   2.16436   2.18241   2.18907
  Beta virt. eigenvalues --    2.19729   2.20631   2.22428   2.24525   2.26348
  Beta virt. eigenvalues --    2.26896   2.28020   2.30452   2.32144   2.33295
  Beta virt. eigenvalues --    2.35662   2.37442   2.37974   2.40736   2.42713
  Beta virt. eigenvalues --    2.43497   2.43667   2.47010   2.47446   2.50594
  Beta virt. eigenvalues --    2.50721   2.56115   2.59317   2.61174   2.61870
  Beta virt. eigenvalues --    2.62343   2.62913   2.64632   2.65377   2.67066
  Beta virt. eigenvalues --    2.68399   2.69019   2.69229   2.69786   2.71612
  Beta virt. eigenvalues --    2.72517   2.72867   2.73799   2.75887   2.76147
  Beta virt. eigenvalues --    2.77968   2.80406   2.81675   2.82159   2.83111
  Beta virt. eigenvalues --    2.84301   2.87026   2.88798   2.90625   2.94352
  Beta virt. eigenvalues --    2.96368   2.97058   2.99468   3.01116   3.01460
  Beta virt. eigenvalues --    3.02021   3.03925   3.06535   3.07198   3.10930
  Beta virt. eigenvalues --    3.11950   3.12508   3.15209   3.16218   3.16681
  Beta virt. eigenvalues --    3.19400   3.21111   3.24316   3.25791   3.26677
  Beta virt. eigenvalues --    3.28024   3.28937   3.30366   3.31423   3.33222
  Beta virt. eigenvalues --    3.36937   3.37588   3.42940   3.44456   3.45635
  Beta virt. eigenvalues --    3.46299   3.48365   3.49085   3.51172   3.52284
  Beta virt. eigenvalues --    3.67036   3.67159   3.69925   3.71998   3.83290
  Beta virt. eigenvalues --    3.84196   3.86815   3.89601   3.94608   3.95366
  Beta virt. eigenvalues --    3.96885   3.97331   4.02627   4.03774   4.04383
  Beta virt. eigenvalues --    4.05738   4.07604   4.08002   4.09551   4.12117
  Beta virt. eigenvalues --    4.13821   4.15442   4.16451   4.20646   4.21727
  Beta virt. eigenvalues --    4.25574   4.28930   4.31192   4.36331   4.39219
  Beta virt. eigenvalues --    4.48246   4.51264   4.91059   4.91148   4.99053
  Beta virt. eigenvalues --    5.00400   5.16341   5.18678   5.24676   5.25983
  Beta virt. eigenvalues --    5.26383   5.28355   5.48569   5.48803   5.59430
  Beta virt. eigenvalues --    5.60046   5.66280   5.68178   5.84618   5.85789
  Beta virt. eigenvalues --    5.87317   5.91965   6.14754   6.16573   7.66618
  Beta virt. eigenvalues --    7.70427   7.71639   7.85357   7.91420  10.09011
  Beta virt. eigenvalues --   10.22226  10.23812  10.33463  24.21803  24.21846
  Beta virt. eigenvalues --   24.25967  24.28933  24.39615  24.40160  26.37084
  Beta virt. eigenvalues --   26.52972  26.87755  33.02132  36.10450  36.13327
  Beta virt. eigenvalues --   43.79316  43.80677  43.87520  50.48753  50.49486
  Beta virt. eigenvalues --   50.53677  50.54235  50.61979  50.63186 185.53534
  Beta virt. eigenvalues --  217.13806 982.31768
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    7.141831  -2.274817   0.318592  -0.049016   0.014966  -0.035155
     2  C   -2.274817  10.552593  -1.201646   0.113155  -0.019014  -0.112434
     3  C    0.318592  -1.201646   6.000299   0.285496   0.389786   0.488590
     4  H   -0.049016   0.113155   0.285496   0.588928  -0.049972  -0.057899
     5  H    0.014966  -0.019014   0.389786  -0.049972   0.530728  -0.020029
     6  H   -0.035155  -0.112434   0.488590  -0.057899  -0.020029   0.528373
     7  N    0.188464  -0.981423   0.324671  -0.016609  -0.003754   0.041166
     8  H   -0.187160   0.737808  -0.127663   0.017361  -0.016701  -0.018175
     9  H    0.058113  -0.068659  -0.006229   0.008574   0.006332  -0.004116
    10  H   -0.016320   0.011072   0.019431  -0.005765  -0.011313   0.003359
    11  O    0.151953   0.162097  -0.051162  -0.007972  -0.002912   0.021929
    12  H    0.140373  -0.111326  -0.009341   0.002246   0.002500  -0.001991
    13  O    0.385995  -0.170962  -0.014812   0.010674  -0.001206  -0.002423
    14  H   -0.000097   0.000068   0.000134   0.000169  -0.000010  -0.000004
    15  C   -0.010832  -0.000332   0.000326  -0.001161   0.000098   0.000074
    16  O    0.025201  -0.008779   0.002500  -0.000029   0.000954  -0.000201
    17  H   -0.005233   0.008453  -0.001229  -0.002914   0.000349   0.000040
    18  H   -0.002086   0.005300  -0.000395  -0.000099  -0.000017   0.000018
    19  H    0.000054  -0.000219  -0.000078  -0.000025   0.000005   0.000001
    20  C    0.067633  -0.097198   0.020457   0.006658   0.001417  -0.000675
    21  H    0.011692   0.011276  -0.004468   0.002793  -0.000345  -0.000492
    22  N    0.099391  -0.128327   0.011677   0.001738   0.001111  -0.000143
    23  C   -0.044957   0.082709  -0.013767  -0.006535  -0.001658   0.000915
    24  H    0.000350  -0.000942   0.000301   0.000035   0.000013  -0.000004
    25  O    0.003641  -0.002684   0.000323  -0.000015   0.000029  -0.000003
    26  H    0.000142  -0.002901   0.000805   0.000147  -0.000110   0.000017
    27  O    0.000508   0.010070  -0.004889   0.003304  -0.000469  -0.000301
    28  O    0.007940  -0.004349   0.001414  -0.000080  -0.000052   0.000263
    29  H   -0.002517  -0.000091   0.001404  -0.000210   0.000009   0.000124
    30  H    0.006959  -0.032240  -0.002736   0.000679   0.000376  -0.001339
    31  Cu  -0.390229  -0.190674   0.083791  -0.028319  -0.009695   0.007491
    32  Cl   0.110792   0.145530  -0.076431   0.040701  -0.005976  -0.004332
    33  H   -0.000325   0.007467  -0.001445  -0.000022   0.000032  -0.000032
    34  H   -0.002392   0.001497   0.000409  -0.001550   0.000381   0.000084
               7          8          9         10         11         12
     1  C    0.188464  -0.187160   0.058113  -0.016320   0.151953   0.140373
     2  C   -0.981423   0.737808  -0.068659   0.011072   0.162097  -0.111326
     3  C    0.324671  -0.127663  -0.006229   0.019431  -0.051162  -0.009341
     4  H   -0.016609   0.017361   0.008574  -0.005765  -0.007972   0.002246
     5  H   -0.003754  -0.016701   0.006332  -0.011313  -0.002912   0.002500
     6  H    0.041166  -0.018175  -0.004116   0.003359   0.021929  -0.001991
     7  N    7.248474  -0.157651   0.298784   0.297705  -0.009056   0.004638
     8  H   -0.157651   0.451838   0.000084   0.009512   0.012399  -0.012818
     9  H    0.298784   0.000084   0.385882  -0.040760  -0.003948   0.004615
    10  H    0.297705   0.009512  -0.040760   0.403740   0.001816  -0.001478
    11  O   -0.009056   0.012399  -0.003948   0.001816   7.786102   0.211686
    12  H    0.004638  -0.012818   0.004615  -0.001478   0.211686   0.437478
    13  O    0.005275   0.000874  -0.005252  -0.002350  -0.093133   0.014835
    14  H    0.000962  -0.000006   0.000041   0.000110   0.000022   0.000008
    15  C   -0.001195  -0.000534  -0.000584   0.000390   0.000008  -0.000128
    16  O   -0.048251  -0.002874   0.000676  -0.003048  -0.000860   0.000466
    17  H    0.000228  -0.000128  -0.000472  -0.001244  -0.000054  -0.000050
    18  H   -0.000984   0.000235  -0.000423   0.000148   0.000034  -0.000035
    19  H   -0.000528  -0.000010   0.000063  -0.000055  -0.000021  -0.000007
    20  C    0.196264  -0.011853   0.007777  -0.015953  -0.000731   0.001754
    21  H    0.002982   0.000831   0.000391   0.000707   0.000260   0.000732
    22  N    0.034263  -0.003917   0.012890  -0.004755  -0.002001   0.000689
    23  C   -0.153814   0.010293  -0.019858   0.017604   0.000353  -0.001431
    24  H    0.001474  -0.000156   0.000629  -0.000079   0.000011   0.000025
    25  O   -0.000298  -0.000149  -0.000194  -0.000156   0.000036   0.000032
    26  H   -0.000551   0.000131  -0.000193   0.000974   0.000039  -0.000025
    27  O   -0.075433   0.000130  -0.000303   0.005242   0.000114   0.000073
    28  O    0.001916   0.000090  -0.000317   0.000240  -0.000344  -0.000022
    29  H    0.000486  -0.000113  -0.000050   0.000092   0.000830  -0.000320
    30  H   -0.006593  -0.000963   0.002193  -0.001236  -0.011721   0.003449
    31  Cu  -0.313720   0.024949   0.018181   0.032565   0.007608  -0.023347
    32  Cl  -0.069444   0.006847   0.006158   0.040173  -0.001380   0.003801
    33  H    0.006275   0.000105  -0.001802  -0.000774   0.000015   0.000026
    34  H   -0.005160  -0.000152   0.002250   0.000869   0.000030   0.000003
              13         14         15         16         17         18
     1  C    0.385995  -0.000097  -0.010832   0.025201  -0.005233  -0.002086
     2  C   -0.170962   0.000068  -0.000332  -0.008779   0.008453   0.005300
     3  C   -0.014812   0.000134   0.000326   0.002500  -0.001229  -0.000395
     4  H    0.010674   0.000169  -0.001161  -0.000029  -0.002914  -0.000099
     5  H   -0.001206  -0.000010   0.000098   0.000954   0.000349  -0.000017
     6  H   -0.002423  -0.000004   0.000074  -0.000201   0.000040   0.000018
     7  N    0.005275   0.000962  -0.001195  -0.048251   0.000228  -0.000984
     8  H    0.000874  -0.000006  -0.000534  -0.002874  -0.000128   0.000235
     9  H   -0.005252   0.000041  -0.000584   0.000676  -0.000472  -0.000423
    10  H   -0.002350   0.000110   0.000390  -0.003048  -0.001244   0.000148
    11  O   -0.093133   0.000022   0.000008  -0.000860  -0.000054   0.000034
    12  H    0.014835   0.000008  -0.000128   0.000466  -0.000050  -0.000035
    13  O    8.077256   0.000412   0.000304  -0.014273   0.001048  -0.000964
    14  H    0.000412   0.513809   0.386783  -0.003460  -0.008772  -0.032282
    15  C    0.000304   0.386783   6.465287   0.050229   0.009150   0.272645
    16  O   -0.014273  -0.003460   0.050229   7.842555   0.000983   0.000573
    17  H    0.001048  -0.008772   0.009150   0.000983   0.379247   0.007368
    18  H   -0.000964  -0.032282   0.272645   0.000573   0.007368   0.504080
    19  H   -0.000302  -0.036216   0.453908   0.000268   0.001194  -0.032746
    20  C    0.033795   0.020089   0.056092   0.279047  -0.056457  -0.078150
    21  H   -0.000830   0.005973  -0.102132  -0.022114  -0.025965   0.007214
    22  N   -0.024629  -0.024405   0.211181   0.028520   0.271987  -0.042497
    23  C   -0.010865  -0.035321  -0.939563  -0.110909   0.028293   0.174153
    24  H    0.000264   0.006422   0.016635   0.001871  -0.000494  -0.003602
    25  O    0.000347  -0.002950  -0.030092  -0.052064   0.001803  -0.002841
    26  H    0.000558   0.000556  -0.057863  -0.002211  -0.004360   0.003409
    27  O    0.004925  -0.000043  -0.009541  -0.029792   0.005170  -0.000241
    28  O    0.008557   0.001800  -0.014701   0.004657  -0.011855  -0.004671
    29  H   -0.004089   0.000056   0.006643   0.000227   0.000024  -0.000298
    30  H    0.014324  -0.001697  -0.003340   0.000143   0.003369  -0.001745
    31  Cu   0.141392   0.009568  -0.080039   0.279653   0.032387   0.014050
    32  Cl  -0.031597  -0.001859  -0.003269  -0.008315   0.037130   0.002284
    33  H   -0.000023  -0.000023   0.004385  -0.000564   0.001910  -0.000003
    34  H    0.000174   0.000016   0.001634   0.002324  -0.001925   0.000036
              19         20         21         22         23         24
     1  C    0.000054   0.067633   0.011692   0.099391  -0.044957   0.000350
     2  C   -0.000219  -0.097198   0.011276  -0.128327   0.082709  -0.000942
     3  C   -0.000078   0.020457  -0.004468   0.011677  -0.013767   0.000301
     4  H   -0.000025   0.006658   0.002793   0.001738  -0.006535   0.000035
     5  H    0.000005   0.001417  -0.000345   0.001111  -0.001658   0.000013
     6  H    0.000001  -0.000675  -0.000492  -0.000143   0.000915  -0.000004
     7  N   -0.000528   0.196264   0.002982   0.034263  -0.153814   0.001474
     8  H   -0.000010  -0.011853   0.000831  -0.003917   0.010293  -0.000156
     9  H    0.000063   0.007777   0.000391   0.012890  -0.019858   0.000629
    10  H   -0.000055  -0.015953   0.000707  -0.004755   0.017604  -0.000079
    11  O   -0.000021  -0.000731   0.000260  -0.002001   0.000353   0.000011
    12  H   -0.000007   0.001754   0.000732   0.000689  -0.001431   0.000025
    13  O   -0.000302   0.033795  -0.000830  -0.024629  -0.010865   0.000264
    14  H   -0.036216   0.020089   0.005973  -0.024405  -0.035321   0.006422
    15  C    0.453908   0.056092  -0.102132   0.211181  -0.939563   0.016635
    16  O    0.000268   0.279047  -0.022114   0.028520  -0.110909   0.001871
    17  H    0.001194  -0.056457  -0.025965   0.271987   0.028293  -0.000494
    18  H   -0.032746  -0.078150   0.007214  -0.042497   0.174153  -0.003602
    19  H    0.563045   0.035895  -0.007660   0.042976  -0.155230  -0.001983
    20  C    0.035895   7.571487  -0.006696   0.753976  -2.529722   0.024339
    21  H   -0.007660  -0.006696   0.417760   0.183636   0.170085   0.003498
    22  N    0.042976   0.753976   0.183636   7.797046  -1.508894   0.010113
    23  C   -0.155230  -2.529722   0.170085  -1.508894  10.110100  -0.039280
    24  H   -0.001983   0.024339   0.003498   0.010113  -0.039280   0.441921
    25  O    0.005121   0.265053  -0.002172  -0.017943   0.065530   0.229462
    26  H   -0.017619  -0.113488   0.012605  -0.118867   0.587082  -0.004223
    27  O    0.000128   0.011880   0.007786  -0.090828   0.001973  -0.000218
    28  O   -0.001719   0.020067   0.008584   0.032149  -0.017938   0.000248
    29  H    0.000151  -0.000724  -0.011931   0.000871  -0.005567  -0.000072
    30  H    0.001133   0.006982  -0.004696  -0.001084  -0.000531   0.000398
    31  Cu  -0.003597  -0.879779  -0.054159  -0.544331   0.510634  -0.009501
    32  Cl  -0.000195  -0.111632   0.047084   0.021345   0.157380  -0.000598
    33  H    0.000062   0.002210  -0.000180   0.007581   0.002748  -0.000013
    34  H   -0.000061  -0.004807  -0.000571   0.005001  -0.001632   0.000091
              25         26         27         28         29         30
     1  C    0.003641   0.000142   0.000508   0.007940  -0.002517   0.006959
     2  C   -0.002684  -0.002901   0.010070  -0.004349  -0.000091  -0.032240
     3  C    0.000323   0.000805  -0.004889   0.001414   0.001404  -0.002736
     4  H   -0.000015   0.000147   0.003304  -0.000080  -0.000210   0.000679
     5  H    0.000029  -0.000110  -0.000469  -0.000052   0.000009   0.000376
     6  H   -0.000003   0.000017  -0.000301   0.000263   0.000124  -0.001339
     7  N   -0.000298  -0.000551  -0.075433   0.001916   0.000486  -0.006593
     8  H   -0.000149   0.000131   0.000130   0.000090  -0.000113  -0.000963
     9  H   -0.000194  -0.000193  -0.000303  -0.000317  -0.000050   0.002193
    10  H   -0.000156   0.000974   0.005242   0.000240   0.000092  -0.001236
    11  O    0.000036   0.000039   0.000114  -0.000344   0.000830  -0.011721
    12  H    0.000032  -0.000025   0.000073  -0.000022  -0.000320   0.003449
    13  O    0.000347   0.000558   0.004925   0.008557  -0.004089   0.014324
    14  H   -0.002950   0.000556  -0.000043   0.001800   0.000056  -0.001697
    15  C   -0.030092  -0.057863  -0.009541  -0.014701   0.006643  -0.003340
    16  O   -0.052064  -0.002211  -0.029792   0.004657   0.000227   0.000143
    17  H    0.001803  -0.004360   0.005170  -0.011855   0.000024   0.003369
    18  H   -0.002841   0.003409  -0.000241  -0.004671  -0.000298  -0.001745
    19  H    0.005121  -0.017619   0.000128  -0.001719   0.000151   0.001133
    20  C    0.265053  -0.113488   0.011880   0.020067  -0.000724   0.006982
    21  H   -0.002172   0.012605   0.007786   0.008584  -0.011931  -0.004696
    22  N   -0.017943  -0.118867  -0.090828   0.032149   0.000871  -0.001084
    23  C    0.065530   0.587082   0.001973  -0.017938  -0.005567  -0.000531
    24  H    0.229462  -0.004223  -0.000218   0.000248  -0.000072   0.000398
    25  O    7.709314  -0.007008  -0.000647  -0.000397   0.000148  -0.000412
    26  H   -0.007008   0.397494  -0.001397   0.000958   0.000045  -0.000918
    27  O   -0.000647  -0.001397   7.852371  -0.000168  -0.000069   0.000321
    28  O   -0.000397   0.000958  -0.000168   8.106629   0.276624   0.267841
    29  H    0.000148   0.000045  -0.000069   0.276624   0.406783  -0.001072
    30  H   -0.000412  -0.000918   0.000321   0.267841  -0.001072   0.394919
    31  Cu  -0.030997   0.022657   0.159693  -0.045325   0.013351   0.011615
    32  Cl  -0.000299  -0.002837   0.004475   0.005054  -0.003452  -0.003459
    33  H   -0.000041  -0.002890   0.318220  -0.000044  -0.000003  -0.000017
    34  H    0.000053   0.002499   0.305496   0.000065   0.000025  -0.000029
              31         32         33         34
     1  C   -0.390229   0.110792  -0.000325  -0.002392
     2  C   -0.190674   0.145530   0.007467   0.001497
     3  C    0.083791  -0.076431  -0.001445   0.000409
     4  H   -0.028319   0.040701  -0.000022  -0.001550
     5  H   -0.009695  -0.005976   0.000032   0.000381
     6  H    0.007491  -0.004332  -0.000032   0.000084
     7  N   -0.313720  -0.069444   0.006275  -0.005160
     8  H    0.024949   0.006847   0.000105  -0.000152
     9  H    0.018181   0.006158  -0.001802   0.002250
    10  H    0.032565   0.040173  -0.000774   0.000869
    11  O    0.007608  -0.001380   0.000015   0.000030
    12  H   -0.023347   0.003801   0.000026   0.000003
    13  O    0.141392  -0.031597  -0.000023   0.000174
    14  H    0.009568  -0.001859  -0.000023   0.000016
    15  C   -0.080039  -0.003269   0.004385   0.001634
    16  O    0.279653  -0.008315  -0.000564   0.002324
    17  H    0.032387   0.037130   0.001910  -0.001925
    18  H    0.014050   0.002284  -0.000003   0.000036
    19  H   -0.003597  -0.000195   0.000062  -0.000061
    20  C   -0.879779  -0.111632   0.002210  -0.004807
    21  H   -0.054159   0.047084  -0.000180  -0.000571
    22  N   -0.544331   0.021345   0.007581   0.005001
    23  C    0.510634   0.157380   0.002748  -0.001632
    24  H   -0.009501  -0.000598  -0.000013   0.000091
    25  O   -0.030997  -0.000299  -0.000041   0.000053
    26  H    0.022657  -0.002837  -0.002890   0.002499
    27  O    0.159693   0.004475   0.318220   0.305496
    28  O   -0.045325   0.005054  -0.000044   0.000065
    29  H    0.013351  -0.003452  -0.000003   0.000025
    30  H    0.011615  -0.003459  -0.000017  -0.000029
    31  Cu  31.221723  -0.711092  -0.043936   0.026298
    32  Cl  -0.711092  18.200348   0.005370   0.005107
    33  H   -0.043936   0.005370   0.386055  -0.025555
    34  H    0.026298   0.005107  -0.025555   0.380403
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.010307   0.000930   0.004147  -0.000581   0.000181   0.000138
     2  C    0.000930   0.007954  -0.006628  -0.002073   0.000747  -0.000494
     3  C    0.004147  -0.006628   0.001202   0.000833  -0.000425   0.000316
     4  H   -0.000581  -0.002073   0.000833   0.002142  -0.000911  -0.000245
     5  H    0.000181   0.000747  -0.000425  -0.000911   0.000390   0.000235
     6  H    0.000138  -0.000494   0.000316  -0.000245   0.000235  -0.000102
     7  N   -0.007641  -0.010039  -0.000046   0.002433   0.000247  -0.000172
     8  H   -0.000891   0.002481  -0.000264   0.000247  -0.000295  -0.000071
     9  H   -0.000040  -0.000358   0.000614  -0.000222   0.000097   0.000041
    10  H    0.000040   0.001594  -0.001006  -0.000315   0.000207  -0.000032
    11  O    0.000534   0.000652  -0.000338  -0.000330   0.000117   0.000047
    12  H   -0.000381  -0.000116   0.000312  -0.000013   0.000020  -0.000027
    13  O    0.005192   0.001760  -0.001212  -0.000442   0.000027   0.000020
    14  H    0.000067  -0.000019  -0.000007   0.000000   0.000000   0.000000
    15  C    0.000377   0.000147  -0.000045  -0.000005  -0.000002   0.000000
    16  O    0.002703   0.001356  -0.000039  -0.000411   0.000086   0.000026
    17  H   -0.000178  -0.000147   0.000077   0.000041  -0.000006   0.000003
    18  H    0.000061   0.000015  -0.000004  -0.000008   0.000001   0.000000
    19  H   -0.000051   0.000032   0.000005  -0.000005   0.000001   0.000000
    20  C   -0.002493  -0.002579   0.000268   0.000548  -0.000111  -0.000034
    21  H   -0.000433  -0.000345   0.000020   0.000051   0.000000  -0.000003
    22  N   -0.004959  -0.000624   0.000820   0.000189  -0.000035  -0.000001
    23  C    0.002849   0.002834  -0.000538  -0.000440   0.000034   0.000028
    24  H    0.000055  -0.000040  -0.000008   0.000006  -0.000002   0.000000
    25  O    0.000187   0.000026  -0.000006  -0.000014   0.000003   0.000001
    26  H    0.000244   0.000001  -0.000029  -0.000008   0.000001   0.000000
    27  O    0.000442   0.000623  -0.000373  -0.000297   0.000085   0.000006
    28  O    0.000225   0.000301  -0.000030  -0.000104   0.000008   0.000005
    29  H    0.000113   0.000025  -0.000019  -0.000004   0.000001   0.000000
    30  H    0.000027  -0.000363   0.000114   0.000086  -0.000011   0.000001
    31  Cu   0.005968  -0.014099   0.006454   0.006834  -0.002187   0.000087
    32  Cl   0.001698   0.012763  -0.003184  -0.006478   0.001533   0.000144
    33  H    0.000017   0.000050  -0.000014  -0.000029   0.000012   0.000002
    34  H   -0.000118  -0.000106   0.000041   0.000036  -0.000003  -0.000002
               7          8          9         10         11         12
     1  C   -0.007641  -0.000891  -0.000040   0.000040   0.000534  -0.000381
     2  C   -0.010039   0.002481  -0.000358   0.001594   0.000652  -0.000116
     3  C   -0.000046  -0.000264   0.000614  -0.001006  -0.000338   0.000312
     4  H    0.002433   0.000247  -0.000222  -0.000315  -0.000330  -0.000013
     5  H    0.000247  -0.000295   0.000097   0.000207   0.000117   0.000020
     6  H   -0.000172  -0.000071   0.000041  -0.000032   0.000047  -0.000027
     7  N    0.097541  -0.000761   0.001167  -0.002943  -0.000068  -0.000101
     8  H   -0.000761   0.002407  -0.000460   0.000061  -0.000206   0.000022
     9  H    0.001167  -0.000460  -0.002109   0.000321   0.000056  -0.000007
    10  H   -0.002943   0.000061   0.000321  -0.002747  -0.000012   0.000009
    11  O   -0.000068  -0.000206   0.000056  -0.000012   0.000147  -0.000167
    12  H   -0.000101   0.000022  -0.000007   0.000009  -0.000167   0.000019
    13  O   -0.002138   0.000096   0.000289   0.000010  -0.000288   0.000238
    14  H    0.000005   0.000000   0.000002  -0.000004  -0.000001   0.000001
    15  C    0.000039   0.000009  -0.000020   0.000026   0.000004   0.000006
    16  O   -0.006128  -0.000066   0.000454   0.000221   0.000065   0.000062
    17  H   -0.000163  -0.000003   0.000001   0.000001   0.000002  -0.000003
    18  H   -0.000033   0.000000   0.000001   0.000003   0.000000   0.000001
    19  H   -0.000035   0.000000   0.000000   0.000004   0.000001   0.000000
    20  C    0.001766   0.000055   0.000061  -0.000437  -0.000082  -0.000054
    21  H   -0.000172  -0.000004  -0.000012  -0.000038  -0.000022  -0.000019
    22  N    0.001131  -0.000052  -0.000237   0.000001   0.000100  -0.000073
    23  C    0.000096   0.000068  -0.000230   0.000497  -0.000039   0.000061
    24  H    0.000066   0.000001  -0.000011  -0.000005  -0.000003   0.000000
    25  O   -0.000021   0.000002   0.000022   0.000011   0.000001   0.000003
    26  H    0.000174   0.000000   0.000004   0.000001  -0.000001   0.000003
    27  O   -0.002206   0.000007   0.000209   0.000062  -0.000001   0.000006
    28  O   -0.000084   0.000007  -0.000003   0.000012   0.000028   0.000005
    29  H   -0.000001   0.000001   0.000001   0.000001   0.000002   0.000005
    30  H    0.000216  -0.000013  -0.000005  -0.000003  -0.000044  -0.000002
    31  Cu   0.018083  -0.000747  -0.002682  -0.000429  -0.000585   0.000186
    32  Cl  -0.023060  -0.000015   0.000326   0.001515   0.000269   0.000089
    33  H   -0.000240  -0.000007   0.000005   0.000028   0.000002   0.000001
    34  H   -0.000177  -0.000004   0.000000  -0.000020   0.000000  -0.000002
              13         14         15         16         17         18
     1  C    0.005192   0.000067   0.000377   0.002703  -0.000178   0.000061
     2  C    0.001760  -0.000019   0.000147   0.001356  -0.000147   0.000015
     3  C   -0.001212  -0.000007  -0.000045  -0.000039   0.000077  -0.000004
     4  H   -0.000442   0.000000  -0.000005  -0.000411   0.000041  -0.000008
     5  H    0.000027   0.000000  -0.000002   0.000086  -0.000006   0.000001
     6  H    0.000020   0.000000   0.000000   0.000026   0.000003   0.000000
     7  N   -0.002138   0.000005   0.000039  -0.006128  -0.000163  -0.000033
     8  H    0.000096   0.000000   0.000009  -0.000066  -0.000003   0.000000
     9  H    0.000289   0.000002  -0.000020   0.000454   0.000001   0.000001
    10  H    0.000010  -0.000004   0.000026   0.000221   0.000001   0.000003
    11  O   -0.000288  -0.000001   0.000004   0.000065   0.000002   0.000000
    12  H    0.000238   0.000001   0.000006   0.000062  -0.000003   0.000001
    13  O   -0.000838  -0.000014   0.000122   0.002049  -0.000056   0.000048
    14  H   -0.000014  -0.000034  -0.000025  -0.000096   0.000125  -0.000036
    15  C    0.000122  -0.000025  -0.000606  -0.000622  -0.000120   0.000064
    16  O    0.002049  -0.000096  -0.000622   0.062336   0.000012   0.000138
    17  H   -0.000056   0.000125  -0.000120   0.000012  -0.003070  -0.000048
    18  H    0.000048  -0.000036   0.000064   0.000138  -0.000048  -0.000077
    19  H    0.000040   0.000002   0.000150   0.000332  -0.000084   0.000130
    20  C   -0.001939   0.000668  -0.000402  -0.004194  -0.000014  -0.000607
    21  H   -0.000285  -0.000088   0.000821  -0.000011   0.000092  -0.000107
    22  N   -0.000358   0.000188  -0.001440  -0.007741  -0.001944   0.000091
    23  C    0.000754   0.000115   0.004180   0.001719   0.000495   0.000685
    24  H   -0.000051  -0.000068  -0.000332  -0.000442   0.000036  -0.000090
    25  O    0.000069  -0.000050  -0.000270   0.000645  -0.000004   0.000095
    26  H   -0.000004  -0.000176  -0.000233  -0.000266   0.000191   0.000000
    27  O   -0.000068  -0.000016   0.000151   0.002587  -0.000078   0.000020
    28  O    0.000560  -0.000027   0.000012   0.000162  -0.000054   0.000057
    29  H   -0.000010  -0.000016  -0.000054   0.000004   0.000010   0.000001
    30  H   -0.000529   0.000014  -0.000158  -0.000204   0.000042  -0.000043
    31  Cu  -0.007117  -0.000323  -0.001737  -0.036091   0.002658  -0.000685
    32  Cl   0.005333   0.000007   0.000959   0.006754  -0.001633   0.000230
    33  H    0.000027  -0.000005  -0.000003   0.000126  -0.000010   0.000004
    34  H    0.000007   0.000008   0.000019   0.000053  -0.000033   0.000000
              19         20         21         22         23         24
     1  C   -0.000051  -0.002493  -0.000433  -0.004959   0.002849   0.000055
     2  C    0.000032  -0.002579  -0.000345  -0.000624   0.002834  -0.000040
     3  C    0.000005   0.000268   0.000020   0.000820  -0.000538  -0.000008
     4  H   -0.000005   0.000548   0.000051   0.000189  -0.000440   0.000006
     5  H    0.000001  -0.000111   0.000000  -0.000035   0.000034  -0.000002
     6  H    0.000000  -0.000034  -0.000003  -0.000001   0.000028   0.000000
     7  N   -0.000035   0.001766  -0.000172   0.001131   0.000096   0.000066
     8  H    0.000000   0.000055  -0.000004  -0.000052   0.000068   0.000001
     9  H    0.000000   0.000061  -0.000012  -0.000237  -0.000230  -0.000011
    10  H    0.000004  -0.000437  -0.000038   0.000001   0.000497  -0.000005
    11  O    0.000001  -0.000082  -0.000022   0.000100  -0.000039  -0.000003
    12  H    0.000000  -0.000054  -0.000019  -0.000073   0.000061   0.000000
    13  O    0.000040  -0.001939  -0.000285  -0.000358   0.000754  -0.000051
    14  H    0.000002   0.000668  -0.000088   0.000188   0.000115  -0.000068
    15  C    0.000150  -0.000402   0.000821  -0.001440   0.004180  -0.000332
    16  O    0.000332  -0.004194  -0.000011  -0.007741   0.001719  -0.000442
    17  H   -0.000084  -0.000014   0.000092  -0.001944   0.000495   0.000036
    18  H    0.000130  -0.000607  -0.000107   0.000091   0.000685  -0.000090
    19  H    0.001865  -0.002029  -0.000015  -0.000300   0.000321  -0.000535
    20  C   -0.002029   0.001345  -0.000859   0.000961  -0.001690   0.002243
    21  H   -0.000015  -0.000859  -0.003388  -0.000246   0.001635   0.000001
    22  N   -0.000300   0.000961  -0.000246   0.103737  -0.006079   0.000358
    23  C    0.000321  -0.001690   0.001635  -0.006079  -0.002312  -0.000401
    24  H   -0.000535   0.002243   0.000001   0.000358  -0.000401   0.001215
    25  O    0.000688  -0.002045  -0.000081   0.000255  -0.000654  -0.001520
    26  H    0.000346   0.001695  -0.000044   0.001686  -0.001125  -0.000171
    27  O    0.000050  -0.002340  -0.000154  -0.001324   0.001445  -0.000078
    28  O    0.000034  -0.000614   0.000169   0.000264   0.000576  -0.000021
    29  H    0.000015   0.000053   0.000065   0.000144  -0.000043  -0.000006
    30  H   -0.000023   0.000666   0.000221   0.000130  -0.000707   0.000013
    31  Cu  -0.000008   0.030081   0.000794   0.006146  -0.020993   0.000683
    32  Cl   0.000130  -0.012205  -0.001161  -0.016696   0.013476  -0.000113
    33  H    0.000018  -0.000279  -0.000014  -0.000165   0.000308  -0.000025
    34  H   -0.000011  -0.000030  -0.000011  -0.000237   0.000037   0.000009
              25         26         27         28         29         30
     1  C    0.000187   0.000244   0.000442   0.000225   0.000113   0.000027
     2  C    0.000026   0.000001   0.000623   0.000301   0.000025  -0.000363
     3  C   -0.000006  -0.000029  -0.000373  -0.000030  -0.000019   0.000114
     4  H   -0.000014  -0.000008  -0.000297  -0.000104  -0.000004   0.000086
     5  H    0.000003   0.000001   0.000085   0.000008   0.000001  -0.000011
     6  H    0.000001   0.000000   0.000006   0.000005   0.000000   0.000001
     7  N   -0.000021   0.000174  -0.002206  -0.000084  -0.000001   0.000216
     8  H    0.000002   0.000000   0.000007   0.000007   0.000001  -0.000013
     9  H    0.000022   0.000004   0.000209  -0.000003   0.000001  -0.000005
    10  H    0.000011   0.000001   0.000062   0.000012   0.000001  -0.000003
    11  O    0.000001  -0.000001  -0.000001   0.000028   0.000002  -0.000044
    12  H    0.000003   0.000003   0.000006   0.000005   0.000005  -0.000002
    13  O    0.000069  -0.000004  -0.000068   0.000560  -0.000010  -0.000529
    14  H   -0.000050  -0.000176  -0.000016  -0.000027  -0.000016   0.000014
    15  C   -0.000270  -0.000233   0.000151   0.000012  -0.000054  -0.000158
    16  O    0.000645  -0.000266   0.002587   0.000162   0.000004  -0.000204
    17  H   -0.000004   0.000191  -0.000078  -0.000054   0.000010   0.000042
    18  H    0.000095   0.000000   0.000020   0.000057   0.000001  -0.000043
    19  H    0.000688   0.000346   0.000050   0.000034   0.000015  -0.000023
    20  C   -0.002045   0.001695  -0.002340  -0.000614   0.000053   0.000666
    21  H   -0.000081  -0.000044  -0.000154   0.000169   0.000065   0.000221
    22  N    0.000255   0.001686  -0.001324   0.000264   0.000144   0.000130
    23  C   -0.000654  -0.001125   0.001445   0.000576  -0.000043  -0.000707
    24  H   -0.001520  -0.000171  -0.000078  -0.000021  -0.000006   0.000013
    25  O    0.003072  -0.000099   0.000137   0.000019   0.000003  -0.000010
    26  H   -0.000099  -0.000761  -0.000044  -0.000004  -0.000010  -0.000007
    27  O    0.000137  -0.000044  -0.000808   0.000011   0.000003  -0.000009
    28  O    0.000019  -0.000004   0.000011   0.000265  -0.000018  -0.000596
    29  H    0.000003  -0.000010   0.000003  -0.000018  -0.000047   0.000003
    30  H   -0.000010  -0.000007  -0.000009  -0.000596   0.000003   0.000474
    31  Cu  -0.001176  -0.001955  -0.003919  -0.002351  -0.000297   0.001778
    32  Cl   0.000237   0.000339   0.006501   0.001171   0.000074  -0.000866
    33  H    0.000037  -0.000001   0.000217   0.000003   0.000000  -0.000002
    34  H    0.000005   0.000075   0.000260   0.000002   0.000001  -0.000002
              31         32         33         34
     1  C    0.005968   0.001698   0.000017  -0.000118
     2  C   -0.014099   0.012763   0.000050  -0.000106
     3  C    0.006454  -0.003184  -0.000014   0.000041
     4  H    0.006834  -0.006478  -0.000029   0.000036
     5  H   -0.002187   0.001533   0.000012  -0.000003
     6  H    0.000087   0.000144   0.000002  -0.000002
     7  N    0.018083  -0.023060  -0.000240  -0.000177
     8  H   -0.000747  -0.000015  -0.000007  -0.000004
     9  H   -0.002682   0.000326   0.000005   0.000000
    10  H   -0.000429   0.001515   0.000028  -0.000020
    11  O   -0.000585   0.000269   0.000002   0.000000
    12  H    0.000186   0.000089   0.000001  -0.000002
    13  O   -0.007117   0.005333   0.000027   0.000007
    14  H   -0.000323   0.000007  -0.000005   0.000008
    15  C   -0.001737   0.000959  -0.000003   0.000019
    16  O   -0.036091   0.006754   0.000126   0.000053
    17  H    0.002658  -0.001633  -0.000010  -0.000033
    18  H   -0.000685   0.000230   0.000004   0.000000
    19  H   -0.000008   0.000130   0.000018  -0.000011
    20  C    0.030081  -0.012205  -0.000279  -0.000030
    21  H    0.000794  -0.001161  -0.000014  -0.000011
    22  N    0.006146  -0.016696  -0.000165  -0.000237
    23  C   -0.020993   0.013476   0.000308   0.000037
    24  H    0.000683  -0.000113  -0.000025   0.000009
    25  O   -0.001176   0.000237   0.000037   0.000005
    26  H   -0.001955   0.000339  -0.000001   0.000075
    27  O   -0.003919   0.006501   0.000217   0.000260
    28  O   -0.002351   0.001171   0.000003   0.000002
    29  H   -0.000297   0.000074   0.000000   0.000001
    30  H    0.001778  -0.000866  -0.000002  -0.000002
    31  Cu   0.901630  -0.101436  -0.000438   0.001087
    32  Cl  -0.101436   0.174044   0.000363  -0.000823
    33  H   -0.000438   0.000363  -0.000234  -0.000041
    34  H    0.001087  -0.000823  -0.000041  -0.000306
 Mulliken charges and spin densities:
               1          2
     1  C    0.286545  -0.001878
     2  C   -0.440081  -0.003738
     3  C   -0.434116   0.001005
     4  H    0.145533   0.000513
     5  H    0.194149   0.000044
     6  H    0.167302  -0.000083
     7  N    0.190439   0.066736
     8  H    0.267535   0.001609
     9  H    0.339526  -0.002722
    10  H    0.259540  -0.003363
    11  O   -0.172048  -0.000160
    12  H    0.332892   0.000085
    13  O   -0.323300   0.001293
    14  H    0.200148   0.000196
    15  C   -0.680463   0.001010
    16  O   -0.213105   0.025582
    17  H    0.331018  -0.003860
    18  H    0.212533  -0.000091
    19  H    0.154266   0.001069
    20  C    0.524995   0.005374
    21  H    0.348522  -0.003642
    22  N   -0.015520   0.073691
    23  C   -0.322380  -0.003038
    24  H    0.323062   0.000764
    25  O   -0.129530  -0.000436
    26  H    0.307344  -0.000176
    27  O   -0.477540   0.001107
    28  O   -0.643116  -0.000010
    29  H    0.322684   0.000001
    30  H    0.361126   0.000190
    31  Cu  -0.258863   0.783213
    32  Cl  -0.803411   0.060285
    33  H    0.335230  -0.000287
    34  H    0.309087  -0.000283
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.286545  -0.001878
     2  C   -0.172547  -0.002129
     3  C    0.072867   0.001479
     7  N    0.789504   0.060652
    11  O    0.160843  -0.000076
    13  O   -0.323300   0.001293
    15  C   -0.113516   0.002184
    16  O   -0.213105   0.025582
    20  C    0.524995   0.005374
    22  N    0.664020   0.066189
    23  C   -0.015036  -0.003214
    25  O    0.193533   0.000328
    27  O    0.166777   0.000537
    28  O    0.040693   0.000180
    31  Cu  -0.258863   0.783213
    32  Cl  -0.803411   0.060285
 APT charges:
               1
     1  C    1.601982
     2  C    0.268713
     3  C    0.020804
     4  H    0.045977
     5  H    0.009377
     6  H    0.015099
     7  N   -0.685385
     8  H   -0.014384
     9  H    0.242940
    10  H    0.249638
    11  O   -0.968914
    12  H    0.431267
    13  O   -1.216340
    14  H    0.023748
    15  C    0.004308
    16  O   -1.195482
    17  H    0.248049
    18  H    0.024998
    19  H   -0.011270
    20  C    1.617380
    21  H    0.377418
    22  N   -0.738998
    23  C    0.282681
    24  H    0.448975
    25  O   -0.982007
    26  H    0.033041
    27  O   -0.802232
    28  O   -0.832202
    29  H    0.347832
    30  H    0.481422
    31  Cu   1.871636
    32  Cl  -0.942531
    33  H    0.364455
    34  H    0.378004
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.601982
     2  C    0.254330
     3  C    0.091257
     7  N   -0.192807
    11  O   -0.537647
    13  O   -1.216340
    15  C    0.041784
    16  O   -1.195482
    20  C    1.617380
    22  N   -0.113531
    23  C    0.315721
    25  O   -0.533032
    27  O   -0.059772
    28  O   -0.002947
    31  Cu   1.871636
    32  Cl  -0.942531
 Electronic spatial extent (au):  <R**2>=           4719.2563
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              2.3317    Y=             -0.0213    Z=             -8.0324  Tot=              8.3640
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -41.4290   YY=            -96.5924   ZZ=           -100.2598
   XY=            -12.7810   XZ=             19.2106   YZ=             17.4725
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             37.9981   YY=            -17.1654   ZZ=            -20.8327
   XY=            -12.7810   XZ=             19.2106   YZ=             17.4725
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             33.6077  YYY=            -47.5491  ZZZ=            -14.0637  XYY=              0.9665
  XXY=             44.1711  XXZ=            -65.6221  XZZ=              7.0372  YZZ=             19.0554
  YYZ=            -35.9861  XYZ=             -0.3257
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2254.3688 YYYY=          -1253.4769 ZZZZ=           -970.9835 XXXY=           -105.8193
 XXXZ=             41.3411 YYYX=           -105.6558 YYYZ=            157.6675 ZZZX=             92.1171
 ZZZY=            180.3717 XXYY=           -701.4787 XXZZ=           -649.1926 YYZZ=           -328.7064
 XXYZ=            -48.6817 YYXZ=             52.7866 ZZXY=            -51.7450
 N-N= 1.986561521309D+03 E-N=-1.084879664680D+04  KE= 2.896613571555D+03
  Exact polarizability: 197.348   4.644 163.578   4.448  -6.632 167.908
 Approx polarizability: 166.661   1.529 145.476   3.745  -4.753 150.580
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00069       0.77562       0.27676       0.25872
     2  C(13)             -0.00183      -2.06180      -0.73570      -0.68774
     3  C(13)             -0.00004      -0.04120      -0.01470      -0.01374
     4  H(1)              -0.00001      -0.03457      -0.01233      -0.01153
     5  H(1)              -0.00001      -0.06566      -0.02343      -0.02190
     6  H(1)               0.00002       0.09407       0.03357       0.03138
     7  N(14)              0.06341      20.48820       7.31070       6.83413
     8  H(1)               0.00088       3.94239       1.40674       1.31504
     9  H(1)              -0.00101      -4.50710      -1.60825      -1.50341
    10  H(1)              -0.00135      -6.01620      -2.14673      -2.00679
    11  O(17)             -0.00014       0.08720       0.03111       0.02909
    12  H(1)               0.00003       0.11481       0.04097       0.03830
    13  O(17)             -0.00036       0.21559       0.07693       0.07191
    14  H(1)               0.00017       0.77236       0.27560       0.25763
    15  C(13)              0.00167       1.87795       0.67010       0.62642
    16  O(17)              0.05321     -32.25282     -11.50861     -10.75838
    17  H(1)              -0.00155      -6.92075      -2.46950      -2.30851
    18  H(1)              -0.00003      -0.15472      -0.05521      -0.05161
    19  H(1)               0.00050       2.22917       0.79542       0.74357
    20  C(13)             -0.00218      -2.44918      -0.87393      -0.81696
    21  H(1)              -0.00125      -5.58721      -1.99366      -1.86369
    22  N(14)              0.06977      22.54319       8.04397       7.51960
    23  C(13)             -0.00241      -2.70492      -0.96518      -0.90226
    24  H(1)               0.00034       1.52669       0.54476       0.50925
    25  O(17)              0.00404      -2.44779      -0.87343      -0.81650
    26  H(1)              -0.00003      -0.13428      -0.04792      -0.04479
    27  O(17)             -0.00202       1.22198       0.43603       0.40761
    28  O(17)             -0.00038       0.22922       0.08179       0.07646
    29  H(1)               0.00000      -0.02231      -0.00796      -0.00744
    30  H(1)               0.00001       0.02677       0.00955       0.00893
    31  Cu(63)            -0.23935    -283.89207    -101.29975     -94.69620
    32  Cl(35)             0.05030      22.05433       7.86953       7.35653
    33  H(1)              -0.00007      -0.33188      -0.11842      -0.11070
    34  H(1)              -0.00001      -0.05397      -0.01926      -0.01800
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.000991      0.003723     -0.004714
     2   Atom        0.006646     -0.001948     -0.004699
     3   Atom        0.004948     -0.002560     -0.002388
     4   Atom        0.005810     -0.003325     -0.002485
     5   Atom        0.003455     -0.001862     -0.001594
     6   Atom        0.002473     -0.001160     -0.001313
     7   Atom        0.035912     -0.075035      0.039123
     8   Atom        0.001971     -0.001364     -0.000607
     9   Atom       -0.002844     -0.013592      0.016436
    10   Atom        0.004383      0.000400     -0.004783
    11   Atom        0.000460      0.001222     -0.001682
    12   Atom        0.000583      0.000550     -0.001133
    13   Atom       -0.000972      0.011242     -0.010270
    14   Atom        0.002500     -0.001663     -0.000837
    15   Atom        0.004105     -0.001065     -0.003041
    16   Atom       -0.013076     -0.037796      0.050872
    17   Atom        0.002331     -0.006066      0.003735
    18   Atom        0.001466      0.000258     -0.001724
    19   Atom        0.002112     -0.001002     -0.001109
    20   Atom        0.009783     -0.009990      0.000206
    21   Atom       -0.001514      0.001556     -0.000042
    22   Atom        0.088071     -0.068413     -0.019657
    23   Atom        0.009483     -0.006582     -0.002901
    24   Atom        0.001785     -0.001154     -0.000631
    25   Atom        0.007295     -0.006258     -0.001037
    26   Atom        0.007300     -0.003769     -0.003531
    27   Atom       -0.007294      0.013138     -0.005844
    28   Atom       -0.001890      0.002131     -0.000241
    29   Atom       -0.001340      0.001157      0.000183
    30   Atom       -0.003206      0.004574     -0.001368
    31   Atom        1.830657     -2.796120      0.965463
    32   Atom       -0.107857     -0.034155      0.142012
    33   Atom       -0.003097      0.002813      0.000284
    34   Atom       -0.004450      0.009118     -0.004668
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.006169      0.001704      0.000936
     2   Atom       -0.006332      0.003947     -0.001690
     3   Atom       -0.000936      0.000014     -0.000029
     4   Atom       -0.000275     -0.001833     -0.000174
     5   Atom        0.000585      0.000793     -0.000009
     6   Atom       -0.001040     -0.000048     -0.000029
     7   Atom        0.004602      0.112178      0.003379
     8   Atom       -0.002574      0.002885     -0.001391
     9   Atom        0.000803      0.007239     -0.002034
    10   Atom        0.011544      0.011010      0.004564
    11   Atom       -0.002563      0.000282     -0.000090
    12   Atom       -0.001791      0.000379     -0.000329
    13   Atom       -0.014147     -0.002844      0.004578
    14   Atom        0.000981      0.001750      0.000279
    15   Atom        0.003903      0.000654     -0.000052
    16   Atom        0.050882     -0.102240     -0.065794
    17   Atom       -0.003273      0.014739     -0.008838
    18   Atom        0.002504      0.000740      0.000551
    19   Atom        0.000966     -0.000185      0.000064
    20   Atom        0.004673     -0.001724     -0.006895
    21   Atom        0.005570      0.009276      0.013493
    22   Atom        0.053770      0.107480      0.032237
    23   Atom        0.004160     -0.002366     -0.002205
    24   Atom        0.001213     -0.001374     -0.000591
    25   Atom        0.002882     -0.003829     -0.002634
    26   Atom       -0.002216     -0.001092      0.000530
    27   Atom       -0.009724     -0.004386      0.009502
    28   Atom        0.001470      0.000918      0.003233
    29   Atom        0.000521      0.000427      0.002123
    30   Atom        0.000116      0.000082      0.003877
    31   Atom        1.545878      1.745550     -1.233517
    32   Atom        0.135938     -0.193932     -0.250017
    33   Atom       -0.003270     -0.002623      0.005901
    34   Atom       -0.003261     -0.000734      0.002599
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0063    -0.845    -0.301    -0.282 -0.5056 -0.3836  0.7728
     1 C(13)  Bbb    -0.0024    -0.321    -0.114    -0.107  0.5907  0.4990  0.6342
              Bcc     0.0087     1.165     0.416     0.389 -0.6289  0.7771 -0.0257
 
              Baa    -0.0060    -0.807    -0.288    -0.269 -0.4080 -0.2729  0.8713
     2 C(13)  Bbb    -0.0051    -0.690    -0.246    -0.230  0.3184  0.8519  0.4159
              Bcc     0.0112     1.497     0.534     0.499  0.8557 -0.4471  0.2607
 
              Baa    -0.0027    -0.359    -0.128    -0.120  0.1212  0.9884  0.0917
     3 C(13)  Bbb    -0.0024    -0.320    -0.114    -0.107 -0.0135 -0.0908  0.9958
              Bcc     0.0051     0.679     0.242     0.227  0.9925 -0.1219  0.0023
 
              Baa    -0.0034    -1.827    -0.652    -0.609  0.1005  0.9244  0.3679
     4 H(1)   Bbb    -0.0028    -1.483    -0.529    -0.495  0.1813 -0.3805  0.9068
              Bcc     0.0062     3.309     1.181     1.104  0.9783 -0.0244 -0.2059
 
              Baa    -0.0020    -1.046    -0.373    -0.349 -0.1509  0.9252  0.3483
     5 H(1)   Bbb    -0.0017    -0.895    -0.319    -0.298 -0.1014 -0.3649  0.9255
              Bcc     0.0036     1.941     0.693     0.647  0.9833  0.1044  0.1489
 
              Baa    -0.0014    -0.773    -0.276    -0.258  0.2488  0.9249  0.2876
     6 H(1)   Bbb    -0.0013    -0.694    -0.248    -0.232 -0.0650 -0.2803  0.9577
              Bcc     0.0028     1.467     0.524     0.490  0.9664 -0.2570 -0.0097
 
              Baa    -0.0759    -2.926    -1.044    -0.976 -0.4447  0.7961  0.4104
     7 N(14)  Bbb    -0.0740    -2.853    -1.018    -0.952  0.5564  0.6046 -0.5699
              Bcc     0.1498     5.779     2.062     1.928  0.7019  0.0251  0.7119
 
              Baa    -0.0028    -1.498    -0.535    -0.500  0.5786  0.7687 -0.2726
     8 H(1)   Bbb    -0.0023    -1.249    -0.446    -0.417 -0.2620  0.4918  0.8304
              Bcc     0.0051     2.747     0.980     0.916  0.7724 -0.4090  0.4860
 
              Baa    -0.0139    -7.420    -2.647    -2.475 -0.1360  0.9858  0.0985
     9 H(1)   Bbb    -0.0050    -2.684    -0.958    -0.895  0.9399  0.1599 -0.3018
              Bcc     0.0189    10.104     3.605     3.370  0.3132 -0.0516  0.9483
 
              Baa    -0.0130    -6.955    -2.482    -2.320 -0.6497  0.3248  0.6873
    10 H(1)   Bbb    -0.0065    -3.459    -1.234    -1.154 -0.2314  0.7766 -0.5859
              Bcc     0.0195    10.414     3.716     3.474  0.7241  0.5397  0.4294
 
              Baa    -0.0019     0.136     0.049     0.045 -0.6011 -0.4782  0.6403
    11 O(17)  Bbb    -0.0016     0.113     0.040     0.038  0.4601  0.4480  0.7665
              Bcc     0.0034    -0.249    -0.089    -0.083 -0.6534  0.7554 -0.0493
 
              Baa    -0.0012    -0.666    -0.238    -0.222  0.6292  0.5212 -0.5765
    12 H(1)   Bbb    -0.0012    -0.630    -0.225    -0.210  0.3288  0.4936  0.8051
              Bcc     0.0024     1.296     0.462     0.432  0.7042 -0.6962  0.1392
 
              Baa    -0.0112     0.811     0.289     0.270 -0.0308 -0.2183  0.9754
    13 O(17)  Bbb    -0.0103     0.742     0.265     0.247  0.8404  0.5226  0.1435
              Bcc     0.0215    -1.553    -0.554    -0.518 -0.5410  0.8242  0.1674
 
              Baa    -0.0019    -1.021    -0.364    -0.340 -0.3077  0.9142  0.2636
    14 H(1)   Bbb    -0.0015    -0.820    -0.293    -0.273 -0.2976 -0.3556  0.8860
              Bcc     0.0034     1.840     0.657     0.614  0.9038  0.1941  0.3815
 
              Baa    -0.0035    -0.466    -0.166    -0.156 -0.3878  0.6422  0.6612
    15 C(13)  Bbb    -0.0028    -0.370    -0.132    -0.124  0.2728 -0.6053  0.7478
              Bcc     0.0062     0.837     0.299     0.279  0.8805  0.4703  0.0595
 
              Baa    -0.0884     6.400     2.284     2.135  0.8253 -0.1096  0.5539
    16 O(17)  Bbb    -0.0724     5.238     1.869     1.747 -0.1327  0.9159  0.3788
              Bcc     0.1608   -11.638    -4.153    -3.882 -0.5488 -0.3862  0.7414
 
              Baa    -0.0141    -7.549    -2.694    -2.518 -0.4994  0.5392  0.6781
    17 H(1)   Bbb    -0.0065    -3.464    -1.236    -1.155  0.5959  0.7820 -0.1830
              Bcc     0.0206    11.012     3.929     3.673  0.6289 -0.3127  0.7118
 
              Baa    -0.0019    -1.007    -0.359    -0.336 -0.2191  0.0051  0.9757
    18 H(1)   Bbb    -0.0017    -0.913    -0.326    -0.304 -0.5933  0.7932 -0.1374
              Bcc     0.0036     1.920     0.685     0.640  0.7746  0.6090  0.1708
 
              Baa    -0.0013    -0.712    -0.254    -0.238 -0.2629  0.8506 -0.4553
    19 H(1)   Bbb    -0.0011    -0.565    -0.202    -0.189 -0.0851  0.4496  0.8892
              Bcc     0.0024     1.278     0.456     0.426  0.9611  0.2725 -0.0458
 
              Baa    -0.0140    -1.874    -0.669    -0.625 -0.1460  0.8965  0.4183
    20 C(13)  Bbb     0.0021     0.283     0.101     0.094  0.3957 -0.3346  0.8552
              Bcc     0.0119     1.592     0.568     0.531  0.9067  0.2904 -0.3059
 
              Baa    -0.0138    -7.353    -2.624    -2.453 -0.3269 -0.5545  0.7653
    21 H(1)   Bbb    -0.0057    -3.052    -1.089    -1.018  0.8320 -0.5530 -0.0452
              Bcc     0.0195    10.405     3.713     3.471  0.4482  0.6219  0.6421
 
              Baa    -0.0864    -3.333    -1.189    -1.112 -0.5657  0.4341  0.7011
    22 N(14)  Bbb    -0.0844    -3.257    -1.162    -1.086  0.0426  0.8645 -0.5009
              Bcc     0.1709     6.589     2.351     2.198  0.8235  0.2534  0.5075
 
              Baa    -0.0081    -1.089    -0.389    -0.363 -0.1784  0.9327  0.3133
    23 C(13)  Bbb    -0.0030    -0.396    -0.141    -0.132  0.2641 -0.2614  0.9284
              Bcc     0.0111     1.486     0.530     0.496  0.9479  0.2483 -0.1997
 
              Baa    -0.0016    -0.860    -0.307    -0.287 -0.2465  0.9430  0.2235
    24 H(1)   Bbb    -0.0012    -0.666    -0.238    -0.222  0.4421 -0.0957  0.8918
              Bcc     0.0029     1.526     0.545     0.509  0.8624  0.3187 -0.3934
 
              Baa    -0.0075     0.541     0.193     0.180 -0.0990  0.9402  0.3258
    25 O(17)  Bbb    -0.0022     0.156     0.056     0.052  0.4289 -0.2551  0.8666
              Bcc     0.0096    -0.697    -0.249    -0.232  0.8979  0.2255 -0.3780
 
              Baa    -0.0043    -2.315    -0.826    -0.772  0.1329  0.9014 -0.4122
    26 H(1)   Bbb    -0.0035    -1.873    -0.668    -0.625  0.1711  0.3887  0.9053
              Bcc     0.0078     4.187     1.494     1.397  0.9762 -0.1909 -0.1025
 
              Baa    -0.0114     0.822     0.293     0.274  0.9191  0.2453  0.3083
    27 O(17)  Bbb    -0.0097     0.704     0.251     0.235 -0.1774 -0.4411  0.8798
              Bcc     0.0211    -1.526    -0.544    -0.509 -0.3518  0.8633  0.3619
 
              Baa    -0.0025     0.184     0.065     0.061  0.3836 -0.6045  0.6982
    28 O(17)  Bbb    -0.0023     0.166     0.059     0.055  0.8892  0.0377 -0.4559
              Bcc     0.0048    -0.350    -0.125    -0.117  0.2493  0.7958  0.5520
 
              Baa    -0.0015    -0.805    -0.287    -0.269 -0.1470 -0.5984  0.7876
    29 H(1)   Bbb    -0.0014    -0.771    -0.275    -0.257  0.9769 -0.2125  0.0208
              Bcc     0.0030     1.576     0.562     0.526  0.1549  0.7725  0.6158
 
              Baa    -0.0033    -1.754    -0.626    -0.585 -0.2716 -0.4224  0.8648
    30 H(1)   Bbb    -0.0032    -1.708    -0.610    -0.570  0.9623 -0.1327  0.2374
              Bcc     0.0065     3.462     1.235     1.155  0.0144  0.8966  0.4425
 
              Baa    -3.8873  -550.375  -196.387  -183.585 -0.3417  0.8742  0.3451
    31 Cu(63) Bbb     0.6492    91.917    32.798    30.660 -0.4715 -0.4771  0.7417
              Bcc     3.2381   458.458   163.589   152.925  0.8130  0.0907  0.5752
 
              Baa    -0.2136   -11.182    -3.990    -3.730  0.8469  0.0888  0.5242
    32 Cl(35) Bbb    -0.2107   -11.030    -3.936    -3.679 -0.3427  0.8450  0.4105
              Bcc     0.4244    22.211     7.926     7.409 -0.4065 -0.5273  0.7461
 
              Baa    -0.0046    -2.428    -0.866    -0.810  0.9188  0.3945  0.0170
    33 H(1)   Bbb    -0.0045    -2.392    -0.853    -0.798  0.2218 -0.5512  0.8044
              Bcc     0.0090     4.820     1.720     1.608 -0.3266  0.7352  0.5939
 
              Baa    -0.0053    -2.834    -1.011    -0.945  0.7631  0.0565  0.6438
    34 H(1)   Bbb    -0.0050    -2.687    -0.959    -0.896 -0.6076 -0.2767  0.7445
              Bcc     0.0103     5.520     1.970     1.841 -0.2202  0.9593  0.1768
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu May 20 11:46:43 2021, MaxMem=  4294967296 cpu:        48.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        = 9.17364765D-01-8.39872989D-03-3.16018595D+00
 Polarizability= 1.97347965D+02 4.64427544D+00 1.63578452D+02
                 4.44813189D+00-6.63162315D+00 1.67908053D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---  -10.1862   -5.2066    0.0024    0.0036    0.0051    9.2452
 Low frequencies ---   34.3370   40.0674   50.3690
 Diagonal vibrational polarizability:
      519.3204133     636.0955565     315.3014441
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     34.1053                39.4333                50.3245
 Red. masses --      5.1833                 6.7629                 6.3790
 Frc consts  --      0.0036                 0.0062                 0.0095
 IR Inten    --      1.4088                 9.5964                17.7342
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.10   0.02  -0.08     0.06   0.02  -0.04    -0.02  -0.04  -0.03
     2   6     0.03   0.01  -0.01     0.01   0.01   0.01     0.01  -0.06  -0.04
     3   6     0.01   0.12   0.05    -0.03   0.12   0.05    -0.01  -0.07  -0.08
     4   1     0.00   0.17   0.07    -0.05   0.17   0.07    -0.04  -0.06  -0.07
     5   1    -0.04   0.11   0.11    -0.07   0.11   0.10     0.02  -0.07  -0.10
     6   1     0.05   0.18   0.01     0.02   0.18   0.00    -0.02  -0.07  -0.11
     7   7    -0.03  -0.06   0.04    -0.05  -0.06   0.07     0.03  -0.05   0.00
     8   1     0.03  -0.03  -0.02     0.02  -0.02  -0.01     0.04  -0.07  -0.06
     9   1    -0.04  -0.14   0.02    -0.06  -0.14   0.05     0.05  -0.06   0.01
    10   1    -0.08  -0.04   0.11    -0.09  -0.04   0.15     0.04  -0.05   0.01
    11   8     0.17   0.07  -0.17     0.16   0.08  -0.16    -0.05  -0.06  -0.05
    12   1     0.17   0.08  -0.18     0.20   0.11  -0.21    -0.04  -0.08  -0.07
    13   8     0.08  -0.01  -0.05     0.01  -0.04   0.04    -0.03  -0.01  -0.02
    14   1    -0.03   0.17  -0.05    -0.02  -0.07   0.02     0.12  -0.34  -0.05
    15   6    -0.07   0.16  -0.04    -0.02  -0.03   0.04     0.10  -0.20   0.02
    16   8    -0.04  -0.06  -0.03    -0.07   0.05   0.06    -0.02   0.07   0.05
    17   1     0.07  -0.07  -0.07    -0.02   0.03   0.06     0.07  -0.16  -0.07
    18   1    -0.16   0.12  -0.01     0.01  -0.03   0.07     0.16  -0.21   0.16
    19   1    -0.08   0.24  -0.04    -0.03  -0.04   0.02     0.08  -0.17  -0.01
    20   6    -0.05   0.04  -0.03    -0.07   0.07   0.05    -0.02   0.11   0.04
    21   1    -0.01  -0.08   0.03    -0.04   0.03   0.02     0.08  -0.14   0.03
    22   7     0.02  -0.04  -0.03    -0.04   0.01   0.04     0.06  -0.12  -0.02
    23   6     0.00   0.07  -0.04    -0.05   0.02   0.03     0.03  -0.07  -0.05
    24   1    -0.10   0.20  -0.03    -0.09   0.14   0.06    -0.07   0.32   0.07
    25   8    -0.10   0.13  -0.03    -0.09   0.13   0.07    -0.08   0.31   0.09
    26   1     0.08   0.11  -0.05    -0.08   0.01  -0.01    -0.04  -0.07  -0.19
    27   8    -0.04  -0.06   0.00     0.07   0.04  -0.04    -0.09   0.00  -0.08
    28   8    -0.10  -0.15   0.23     0.13   0.16  -0.24     0.10  -0.10  -0.11
    29   1    -0.22  -0.32   0.28     0.23   0.37  -0.31     0.18   0.03  -0.15
    30   1    -0.04  -0.12   0.13     0.10   0.13  -0.17     0.08  -0.07  -0.07
    31  29     0.01  -0.06   0.00    -0.03  -0.04   0.05     0.02  -0.03   0.02
    32  17     0.02   0.02   0.06     0.02  -0.21  -0.04    -0.04   0.17   0.11
    33   1     0.01  -0.04   0.00     0.07   0.08  -0.05    -0.03   0.07  -0.09
    34   1    -0.04  -0.08  -0.02     0.10   0.02  -0.07    -0.02  -0.07  -0.14
                      4                      5                      6
                      A                      A                      A
 Frequencies --     55.7145                58.3585                64.0036
 Red. masses --      4.5081                 5.2070                 4.2741
 Frc consts  --      0.0082                 0.0104                 0.0103
 IR Inten    --      2.5738                 6.3587                17.4926
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.01  -0.05     0.04   0.00   0.06    -0.01   0.03  -0.05
     2   6    -0.04  -0.05   0.06     0.01   0.03   0.03    -0.06  -0.02   0.07
     3   6     0.05  -0.03   0.21     0.04  -0.01   0.03     0.06  -0.01   0.25
     4   1     0.14   0.06   0.21     0.07  -0.06   0.00     0.19   0.07   0.24
     5   1     0.03  -0.09   0.31     0.02   0.02   0.00     0.03  -0.07   0.36
     6   1     0.04  -0.04   0.21     0.04  -0.02   0.10     0.05  -0.03   0.28
     7   7    -0.03  -0.02   0.03     0.00   0.04  -0.06    -0.05   0.02  -0.02
     8   1    -0.14  -0.12   0.08    -0.02   0.08   0.06    -0.20  -0.08   0.10
     9   1    -0.06  -0.02   0.02     0.00   0.12  -0.05    -0.08   0.07  -0.03
    10   1     0.00  -0.04   0.04    -0.01   0.05  -0.15    -0.03   0.01  -0.06
    11   8    -0.04  -0.01  -0.06     0.02  -0.02   0.18    -0.04   0.01  -0.03
    12   1    -0.09  -0.07   0.02    -0.01   0.01   0.23    -0.11  -0.04   0.06
    13   8     0.04   0.06  -0.13     0.09  -0.02  -0.02     0.05   0.08  -0.15
    14   1    -0.07   0.06   0.13    -0.11   0.21   0.10     0.00  -0.23   0.02
    15   6    -0.03   0.04   0.10    -0.10   0.18   0.08     0.03  -0.16   0.04
    16   8     0.07  -0.02   0.00     0.05  -0.13  -0.06     0.01   0.02  -0.03
    17   1    -0.05   0.01   0.04     0.00  -0.02  -0.02    -0.08  -0.02  -0.03
    18   1    -0.06   0.03   0.07    -0.20   0.15   0.06     0.11  -0.14   0.08
    19   1    -0.01   0.04   0.14    -0.08   0.25   0.13     0.04  -0.20   0.05
    20   6     0.06  -0.02   0.04     0.02   0.02   0.01     0.00   0.03   0.01
    21   1    -0.05   0.00   0.01    -0.07  -0.04   0.01    -0.02  -0.01  -0.02
    22   7    -0.02   0.00   0.03    -0.02  -0.02  -0.01    -0.04  -0.01  -0.02
    23   6     0.01   0.00   0.07     0.00   0.08   0.04    -0.03  -0.05  -0.01
    24   1     0.08  -0.05   0.10    -0.02   0.25   0.11     0.01   0.10   0.08
    25   8     0.10  -0.05   0.06     0.01   0.14   0.06     0.02   0.10   0.06
    26   1     0.04   0.01   0.11     0.10   0.12   0.06    -0.10  -0.08  -0.05
    27   8    -0.18   0.06  -0.27    -0.13  -0.16   0.11     0.17  -0.02   0.18
    28   8    -0.04   0.02  -0.04     0.10   0.07  -0.13    -0.04  -0.03   0.03
    29   1    -0.09   0.03  -0.05     0.14   0.18  -0.17    -0.11  -0.09   0.04
    30   1    -0.01   0.04  -0.09     0.09   0.06  -0.11     0.00   0.00  -0.04
    31  29     0.00   0.00  -0.01     0.01  -0.07  -0.06    -0.02   0.01  -0.06
    32  17     0.05   0.01   0.02    -0.06   0.03  -0.03     0.00   0.00  -0.05
    33   1    -0.07   0.22  -0.30    -0.06  -0.21   0.13     0.07  -0.13   0.20
    34   1    -0.14  -0.04  -0.43    -0.29  -0.11   0.11     0.13   0.06   0.29
                      7                      8                      9
                      A                      A                      A
 Frequencies --     79.8121                96.8033               110.2555
 Red. masses --      5.0739                 4.6455                 5.3614
 Frc consts  --      0.0190                 0.0256                 0.0384
 IR Inten    --      4.9922                16.1472                16.7991
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04  -0.02   0.03    -0.06   0.06  -0.04    -0.05  -0.01   0.01
     2   6     0.00   0.00   0.03     0.00   0.01   0.00    -0.08   0.01  -0.01
     3   6    -0.02   0.03   0.03     0.08  -0.06   0.07    -0.16   0.09  -0.06
     4   1    -0.03   0.00   0.02     0.14   0.02   0.08    -0.22   0.04  -0.05
     5   1    -0.05   0.05   0.02     0.13  -0.13   0.13    -0.20   0.13  -0.10
     6   1     0.01   0.05   0.05     0.02  -0.12   0.04    -0.11   0.14  -0.07
     7   7    -0.04  -0.03   0.00     0.06   0.08  -0.02    -0.13  -0.05   0.04
     8   1     0.00   0.03   0.04    -0.07  -0.05   0.01    -0.01   0.03  -0.03
     9   1    -0.06  -0.04  -0.01     0.11   0.19   0.02    -0.22  -0.20  -0.02
    10   1    -0.07  -0.02   0.01     0.10   0.06  -0.14    -0.15  -0.04   0.22
    11   8     0.04  -0.01   0.09    -0.11   0.03  -0.12     0.00   0.02  -0.01
    12   1     0.02   0.01   0.11    -0.10  -0.05  -0.13     0.02   0.07  -0.04
    13   8     0.06  -0.03  -0.01    -0.08   0.12   0.00    -0.07  -0.06   0.04
    14   1    -0.08   0.11   0.04     0.01   0.19  -0.01    -0.15   0.04   0.13
    15   6    -0.09   0.08   0.02    -0.07   0.16   0.00    -0.11   0.05   0.13
    16   8    -0.02  -0.03  -0.01    -0.04   0.05   0.09     0.06   0.06  -0.04
    17   1    -0.01  -0.05  -0.01     0.10  -0.21  -0.08    -0.10  -0.18  -0.13
    18   1    -0.15   0.06   0.00    -0.22   0.10   0.02    -0.20   0.02   0.14
    19   1    -0.08   0.12   0.04    -0.10   0.30  -0.02    -0.07   0.14   0.19
    20   6    -0.02  -0.03   0.00    -0.02  -0.01   0.03     0.05   0.01   0.01
    21   1    -0.05  -0.06   0.02     0.07  -0.20   0.13    -0.05  -0.15   0.04
    22   7    -0.03  -0.04   0.00     0.07  -0.13   0.03    -0.05  -0.09  -0.05
    23   6    -0.03   0.00   0.02     0.03   0.02   0.01    -0.01  -0.01   0.03
    24   1    -0.01  -0.06   0.00    -0.03  -0.11  -0.09     0.10  -0.07   0.09
    25   8    -0.01  -0.07  -0.01    -0.05  -0.07  -0.03     0.12  -0.03   0.05
    26   1     0.03   0.02   0.03     0.16   0.07  -0.01     0.07   0.03   0.02
    27   8     0.32   0.13  -0.14     0.03  -0.03   0.02     0.04   0.02   0.07
    28   8     0.05  -0.01  -0.03     0.18  -0.20  -0.05     0.07  -0.17  -0.08
    29   1     0.05   0.03  -0.05     0.35   0.04  -0.12     0.23   0.04  -0.14
    30   1     0.05  -0.01  -0.04     0.15  -0.06   0.01     0.03  -0.10   0.00
    31  29    -0.02  -0.06  -0.02     0.02   0.02   0.04    -0.03   0.04  -0.08
    32  17    -0.11   0.12   0.03    -0.05  -0.02  -0.06     0.18   0.02   0.07
    33   1     0.25   0.32  -0.19    -0.03  -0.06   0.03    -0.04  -0.10   0.09
    34   1     0.62  -0.03  -0.24     0.00   0.00   0.06     0.05   0.08   0.19
                     10                     11                     12
                      A                      A                      A
 Frequencies --    113.8244               118.4348               129.4096
 Red. masses --      4.4464                 6.8258                 7.1161
 Frc consts  --      0.0339                 0.0564                 0.0702
 IR Inten    --     12.2184                 3.3197                 7.7035
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.07   0.00     0.02  -0.10   0.06    -0.10   0.07   0.07
     2   6    -0.02  -0.09   0.06     0.00  -0.09   0.06    -0.06   0.06   0.08
     3   6    -0.13   0.05   0.00     0.10  -0.13   0.19    -0.10   0.11   0.07
     4   1    -0.23   0.04   0.04     0.21  -0.07   0.17    -0.14   0.16   0.11
     5   1    -0.17   0.07  -0.01     0.11  -0.19   0.26    -0.09   0.08   0.10
     6   1    -0.08   0.12  -0.07     0.08  -0.16   0.21    -0.09   0.13   0.00
     7   7    -0.07  -0.17   0.17     0.02  -0.03  -0.06    -0.06   0.04   0.10
     8   1     0.07  -0.11   0.01    -0.12  -0.09   0.11    -0.04   0.03   0.06
     9   1    -0.23  -0.45   0.06    -0.03   0.04  -0.07    -0.15  -0.05   0.05
    10   1    -0.07  -0.17   0.53     0.06  -0.05  -0.10    -0.06   0.04   0.22
    11   8    -0.01  -0.08   0.03     0.19   0.00  -0.16    -0.05   0.10  -0.07
    12   1    -0.05  -0.10   0.08     0.28   0.05  -0.29     0.02   0.10  -0.16
    13   8     0.07  -0.02  -0.09    -0.11  -0.21   0.29    -0.18   0.04   0.20
    14   1     0.05   0.05  -0.02    -0.05  -0.01   0.02     0.13   0.01  -0.02
    15   6     0.05   0.04  -0.02    -0.02   0.00   0.02     0.11   0.00  -0.01
    16   8     0.05   0.03  -0.01     0.02   0.16  -0.03     0.05  -0.13   0.04
    17   1     0.06   0.00  -0.03    -0.04   0.02  -0.04     0.12   0.01   0.05
    18   1     0.04   0.04  -0.02    -0.01   0.00   0.02     0.10   0.00  -0.02
    19   1     0.05   0.04  -0.02     0.00   0.00   0.04     0.09   0.00  -0.04
    20   6     0.05   0.03  -0.01     0.03   0.05  -0.02     0.06  -0.04   0.03
    21   1     0.08   0.00   0.02    -0.03   0.02  -0.04     0.06  -0.01  -0.01
    22   7     0.06   0.02   0.00    -0.03   0.02  -0.05     0.11  -0.02   0.02
    23   6     0.05   0.03  -0.01    -0.01   0.02  -0.02     0.10  -0.01   0.02
    24   1     0.05   0.01  -0.01     0.09  -0.12  -0.01     0.00   0.10   0.00
    25   8     0.05   0.02  -0.02     0.09  -0.04  -0.02    -0.01   0.03   0.02
    26   1     0.06   0.03  -0.01    -0.02   0.02  -0.02     0.11  -0.01   0.02
    27   8    -0.04   0.03   0.04    -0.08   0.04   0.04     0.08  -0.15  -0.05
    28   8     0.08  -0.04   0.03     0.03   0.04   0.03    -0.27  -0.03  -0.15
    29   1     0.08  -0.05   0.03     0.13   0.02   0.06    -0.20   0.18  -0.23
    30   1     0.09   0.00   0.01    -0.03  -0.03   0.16    -0.30  -0.15  -0.09
    31  29     0.03   0.07   0.02    -0.01   0.02  -0.06     0.10  -0.05  -0.02
    32  17    -0.14  -0.02  -0.11    -0.10   0.07  -0.02    -0.02   0.06  -0.10
    33   1     0.11   0.02   0.05    -0.12  -0.03   0.05     0.09  -0.09  -0.06
    34   1    -0.14   0.04  -0.01    -0.10   0.09   0.11     0.03  -0.16  -0.11
                     13                     14                     15
                      A                      A                      A
 Frequencies --    136.3264               156.2967               165.1473
 Red. masses --      5.3920                 3.8290                 5.6066
 Frc consts  --      0.0590                 0.0551                 0.0901
 IR Inten    --      6.4927                81.5877                78.7251
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.07  -0.01   0.00     0.01   0.00  -0.01    -0.06   0.06   0.00
     2   6     0.03   0.02  -0.01     0.00  -0.01   0.01    -0.02   0.04   0.01
     3   6     0.05   0.02   0.01    -0.03   0.03  -0.01    -0.05   0.05  -0.02
     4   1     0.07   0.01   0.00    -0.06   0.01  -0.01    -0.08   0.08   0.01
     5   1     0.03   0.03   0.02    -0.07   0.06  -0.02    -0.02   0.03  -0.01
     6   1     0.06   0.02   0.04     0.00   0.06  -0.01    -0.06   0.05  -0.07
     7   7     0.03   0.02  -0.02    -0.03  -0.04   0.01    -0.01   0.04   0.03
     8   1     0.02   0.03   0.00     0.02  -0.01   0.00     0.00   0.02  -0.01
     9   1     0.07   0.06   0.00    -0.08  -0.11  -0.02     0.00   0.06   0.04
    10   1     0.02   0.02  -0.09    -0.05  -0.03   0.09    -0.04   0.04  -0.02
    11   8     0.10   0.00   0.12    -0.02  -0.02   0.02    -0.11   0.04  -0.04
    12   1     0.06   0.06   0.18    -0.03  -0.04   0.03    -0.10  -0.01  -0.05
    13   8     0.12  -0.06  -0.09     0.03   0.02  -0.04    -0.07   0.10   0.01
    14   1     0.04   0.00  -0.04     0.05  -0.05  -0.01     0.01   0.02  -0.01
    15   6    -0.01   0.03  -0.01    -0.01   0.00   0.03     0.03   0.02  -0.01
    16   8    -0.02   0.20   0.07    -0.08   0.21   0.15     0.07   0.12  -0.03
    17   1     0.08  -0.10  -0.06     0.03  -0.05   0.02     0.08   0.06  -0.01
    18   1    -0.06   0.00   0.04    -0.06  -0.03   0.12     0.03   0.02  -0.02
    19   1    -0.02   0.11  -0.03    -0.05   0.09  -0.01     0.05   0.03   0.01
    20   6     0.00   0.05   0.00    -0.04   0.05   0.06     0.07   0.05  -0.04
    21   1     0.03  -0.10   0.03    -0.02  -0.05   0.03    -0.02   0.03  -0.12
    22   7     0.05  -0.07  -0.01     0.01  -0.05   0.03     0.03   0.00  -0.06
    23   6     0.02   0.00  -0.03     0.00  -0.01   0.02     0.05   0.02  -0.04
    24   1     0.04  -0.17  -0.09    -0.02  -0.21  -0.09     0.12  -0.06  -0.02
    25   8     0.02  -0.05  -0.05    -0.05  -0.09  -0.01     0.12   0.00  -0.04
    26   1     0.06   0.03  -0.07     0.01   0.01  -0.02     0.06   0.03  -0.05
    27   8    -0.05   0.08   0.06     0.01  -0.15  -0.05    -0.08   0.21   0.13
    28   8    -0.28  -0.16  -0.21     0.03   0.16   0.05     0.05   0.07  -0.01
    29   1    -0.27   0.22  -0.38    -0.21  -0.19   0.16    -0.24  -0.64   0.25
    30   1    -0.24  -0.23  -0.28     0.09   0.07  -0.06     0.09   0.01  -0.09
    31  29     0.00   0.00   0.03     0.03  -0.04  -0.04     0.03  -0.16  -0.02
    32  17    -0.04  -0.03   0.03     0.03   0.05  -0.04    -0.06  -0.07   0.07
    33   1    -0.20   0.00   0.07    -0.55  -0.38  -0.05     0.12   0.29   0.13
    34   1    -0.03   0.14   0.17     0.15  -0.01   0.29    -0.03   0.15   0.05
                     16                     17                     18
                      A                      A                      A
 Frequencies --    177.3544               182.3205               204.0853
 Red. masses --      1.2130                 1.3343                 3.0016
 Frc consts  --      0.0225                 0.0261                 0.0737
 IR Inten    --     71.1884               103.3009                13.5638
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.00     0.00   0.01   0.00     0.01   0.01   0.00
     2   6     0.00   0.00   0.00     0.01   0.00   0.00     0.03   0.01   0.00
     3   6     0.00   0.00   0.00     0.00   0.02   0.00     0.02   0.03   0.00
     4   1    -0.01   0.01   0.00    -0.01   0.01   0.00     0.01   0.07   0.02
     5   1     0.01  -0.01   0.00    -0.02   0.03  -0.01     0.02   0.02   0.03
     6   1    -0.01  -0.01  -0.02     0.01   0.03   0.00     0.02   0.04  -0.03
     7   7     0.00   0.00   0.01     0.00  -0.01   0.01     0.02  -0.01   0.01
     8   1     0.00   0.00   0.00     0.02   0.00   0.00     0.04   0.00  -0.01
     9   1     0.01   0.01   0.01    -0.01  -0.03   0.00     0.02  -0.02   0.01
    10   1     0.01   0.00   0.00    -0.01  -0.01   0.02     0.00   0.00   0.01
    11   8     0.00   0.00  -0.01    -0.03  -0.01   0.00    -0.02   0.00   0.01
    12   1     0.00   0.00  -0.01    -0.03  -0.03   0.00    -0.01  -0.01   0.00
    13   8    -0.01   0.00   0.00     0.01   0.03  -0.01     0.00   0.03   0.01
    14   1    -0.02   0.04   0.02     0.01  -0.02  -0.01    -0.15   0.13   0.10
    15   6     0.01   0.01  -0.01     0.01  -0.01  -0.01     0.03   0.00  -0.03
    16   8     0.03  -0.05  -0.04     0.00   0.03   0.00    -0.01   0.11  -0.01
    17   1     0.01   0.05   0.02    -0.01   0.03   0.01    -0.08   0.33   0.15
    18   1     0.02   0.02  -0.05     0.04   0.00  -0.01     0.23   0.11  -0.28
    19   1     0.02  -0.03   0.01     0.01  -0.04  -0.01     0.11  -0.32   0.06
    20   6     0.02  -0.01  -0.01     0.00   0.01   0.00    -0.01   0.06   0.00
    21   1    -0.01   0.04  -0.03    -0.01   0.02   0.00    -0.15   0.30  -0.15
    22   7     0.00   0.02  -0.01    -0.01   0.02   0.00    -0.09   0.20   0.01
    23   6     0.01   0.01   0.00    -0.01   0.01   0.00    -0.06   0.08   0.03
    24   1     0.01   0.06   0.04     0.01  -0.02  -0.01     0.04  -0.06   0.04
    25   8     0.02   0.03   0.01     0.01  -0.01  -0.01     0.05  -0.02   0.01
    26   1     0.00   0.00   0.01    -0.03   0.00   0.00    -0.15   0.03   0.08
    27   8     0.01   0.03  -0.04    -0.02   0.03   0.01     0.03  -0.15  -0.05
    28   8     0.00  -0.02  -0.01    -0.02  -0.02   0.08     0.03  -0.16  -0.07
    29   1     0.04  -0.03   0.00     0.39   0.84  -0.22     0.21  -0.32   0.03
    30   1    -0.01   0.00   0.02    -0.09   0.10   0.22    -0.04  -0.02   0.07
    31  29     0.00   0.00   0.01     0.01  -0.04  -0.02     0.00  -0.03   0.00
    32  17    -0.02  -0.02   0.01     0.00   0.00   0.01    -0.02   0.00   0.02
    33   1    -0.83  -0.16  -0.08    -0.04   0.01   0.01     0.13  -0.12  -0.04
    34   1     0.32   0.13   0.36     0.02   0.03   0.04    -0.05  -0.15  -0.11
                     19                     20                     21
                      A                      A                      A
 Frequencies --    206.3494               222.8824               227.4769
 Red. masses --      5.2914                 3.8853                 1.1279
 Frc consts  --      0.1327                 0.1137                 0.0344
 IR Inten    --      4.1512                37.9605                 6.4623
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.04  -0.01     0.06   0.02   0.04    -0.01  -0.01  -0.02
     2   6    -0.05  -0.01  -0.02     0.15  -0.01   0.02    -0.02   0.00  -0.02
     3   6    -0.03  -0.01   0.01     0.10   0.05  -0.01    -0.01   0.02   0.00
     4   1     0.04  -0.18  -0.08     0.01   0.26   0.11    -0.12   0.52   0.25
     5   1    -0.17   0.12  -0.06     0.25  -0.11   0.09     0.33  -0.35   0.26
     6   1     0.07   0.04   0.21     0.01   0.01  -0.26    -0.26  -0.11  -0.49
     7   7    -0.06  -0.01  -0.08     0.11  -0.07   0.11    -0.01   0.01  -0.02
     8   1    -0.08   0.03   0.01     0.21  -0.05  -0.01    -0.03  -0.02  -0.03
     9   1    -0.09   0.01  -0.09     0.05  -0.23   0.06     0.00   0.03  -0.01
    10   1    -0.06  -0.01  -0.08     0.09  -0.06   0.31    -0.01   0.01  -0.05
    11   8     0.04  -0.01   0.00    -0.06  -0.05   0.01     0.01   0.00   0.04
    12   1     0.03   0.01   0.02     0.00  -0.11  -0.06     0.03   0.05   0.01
    13   8     0.01  -0.07  -0.03     0.02   0.11   0.10    -0.01  -0.04  -0.02
    14   1     0.05   0.15   0.02    -0.13  -0.17   0.02     0.02   0.03   0.00
    15   6     0.09   0.01  -0.05    -0.14  -0.07   0.07     0.02   0.01  -0.01
    16   8    -0.08  -0.10   0.13    -0.07  -0.04  -0.08     0.00   0.00   0.02
    17   1    -0.01   0.18   0.20    -0.12  -0.01   0.00     0.01   0.00   0.01
    18   1     0.21   0.09  -0.22    -0.19  -0.11   0.19     0.03   0.02  -0.04
    19   1     0.08  -0.21  -0.07    -0.14   0.04   0.08     0.02  -0.02  -0.01
    20   6    -0.07  -0.05   0.11    -0.08  -0.02  -0.03     0.00   0.00   0.01
    21   1    -0.03   0.17   0.04    -0.10   0.00  -0.02     0.01   0.00   0.01
    22   7     0.00   0.12   0.13    -0.11  -0.01  -0.01     0.01   0.00   0.01
    23   6    -0.02   0.03   0.11    -0.12  -0.03  -0.01     0.01   0.00   0.01
    24   1    -0.13   0.02   0.01    -0.07   0.00   0.03     0.00   0.00   0.00
    25   8    -0.15  -0.04   0.05    -0.06  -0.02   0.00     0.00   0.00   0.00
    26   1    -0.07   0.00   0.15    -0.13  -0.04  -0.02     0.01   0.00   0.01
    27   8    -0.09   0.23   0.08    -0.06   0.09   0.02     0.00   0.01   0.00
    28   8     0.05  -0.11  -0.04    -0.04  -0.02  -0.06     0.01   0.00   0.01
    29   1     0.04  -0.26   0.03    -0.04  -0.20   0.02     0.02   0.03   0.00
    30   1     0.05  -0.09  -0.03    -0.05  -0.02  -0.03     0.01  -0.01   0.01
    31  29     0.05  -0.03  -0.05     0.06   0.01  -0.03    -0.01   0.00   0.00
    32  17     0.07   0.06  -0.09     0.01   0.02  -0.03     0.01   0.01  -0.01
    33   1    -0.13   0.20   0.09     0.08  -0.05   0.07    -0.01   0.01   0.00
    34   1     0.00   0.23   0.15     0.18   0.08   0.15    -0.02   0.01   0.00
                     22                     23                     24
                      A                      A                      A
 Frequencies --    245.1168               250.6604               255.0743
 Red. masses --      1.3596                 1.2109                 3.1547
 Frc consts  --      0.0481                 0.0448                 0.1209
 IR Inten    --     51.9897               266.9113                13.3620
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.00     0.00   0.00  -0.01     0.01  -0.04  -0.07
     2   6    -0.02   0.00   0.00     0.00   0.00  -0.02     0.07   0.01  -0.14
     3   6    -0.02  -0.01   0.00     0.01   0.03   0.01     0.10   0.24   0.08
     4   1    -0.02   0.00   0.00     0.03   0.03   0.01     0.22   0.25   0.04
     5   1    -0.01  -0.01   0.00    -0.03   0.03   0.04    -0.18   0.29   0.24
     6   1    -0.02  -0.01  -0.01     0.03   0.04   0.03     0.30   0.41   0.20
     7   7    -0.01   0.01  -0.01    -0.01   0.00  -0.02     0.01  -0.06  -0.09
     8   1    -0.02   0.00   0.00    -0.01   0.00  -0.02     0.04  -0.03  -0.13
     9   1     0.00   0.03   0.00     0.00   0.00  -0.02     0.03  -0.12  -0.09
    10   1    -0.01   0.01  -0.04     0.00   0.00  -0.02    -0.03  -0.04  -0.05
    11   8     0.01   0.01   0.00    -0.01  -0.01   0.01    -0.12  -0.13   0.05
    12   1     0.00   0.02   0.01     0.00   0.00   0.00    -0.02  -0.11  -0.11
    13   8     0.00  -0.01  -0.01    -0.01  -0.02   0.00    -0.06  -0.06   0.06
    14   1     0.33  -0.38  -0.17     0.14  -0.09  -0.07     0.07   0.02  -0.03
    15   6     0.03  -0.03   0.08     0.03   0.00   0.01     0.03   0.02  -0.02
    16   8     0.00  -0.03  -0.01     0.01  -0.01   0.01     0.01  -0.02   0.02
    17   1     0.00   0.11   0.04     0.02   0.03   0.01     0.03  -0.03  -0.01
    18   1    -0.08  -0.15   0.58     0.00  -0.03   0.16     0.01   0.01   0.00
    19   1    -0.14   0.37  -0.12    -0.02   0.12  -0.06     0.01   0.04  -0.04
    20   6     0.00   0.03  -0.01     0.01   0.01   0.00     0.02  -0.01   0.01
    21   1    -0.03   0.10  -0.03     0.01   0.03  -0.01     0.04  -0.02   0.01
    22   7    -0.01   0.08   0.00     0.02   0.02   0.00     0.03  -0.02   0.00
    23   6     0.00   0.06   0.01     0.02   0.02   0.01     0.03   0.00   0.00
    24   1    -0.02   0.03  -0.05     0.00   0.02  -0.02     0.00   0.01  -0.01
    25   8    -0.01  -0.03  -0.05     0.00   0.00  -0.01     0.00   0.01   0.00
    26   1    -0.04   0.05  -0.01     0.02   0.02   0.00     0.05   0.00   0.00
    27   8     0.03  -0.01   0.00    -0.08   0.00  -0.03     0.03   0.00   0.01
    28   8     0.01  -0.03  -0.01     0.00  -0.01   0.00     0.00   0.02  -0.01
    29   1     0.07  -0.06   0.01     0.02  -0.02   0.01     0.05  -0.07   0.04
    30   1    -0.01   0.00   0.03    -0.01  -0.01   0.02    -0.05  -0.04   0.08
    31  29     0.01  -0.01   0.00    -0.02   0.00   0.00    -0.02   0.01   0.00
    32  17     0.00   0.00   0.00     0.00  -0.01   0.00    -0.01  -0.01   0.02
    33   1    -0.17   0.10  -0.04     0.42  -0.29   0.10    -0.19   0.11  -0.04
    34   1    -0.23   0.03  -0.10     0.73  -0.14   0.26    -0.27   0.06  -0.09
                     25                     26                     27
                      A                      A                      A
 Frequencies --    280.8429               305.0209               316.4598
 Red. masses --     21.8150                 4.3409                 2.4717
 Frc consts  --      1.0138                 0.2380                 0.1458
 IR Inten    --    115.1596                66.7242                39.1488
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.03  -0.01     0.06   0.04   0.06     0.02   0.01   0.02
     2   6    -0.03   0.03  -0.01     0.10   0.00   0.06     0.03   0.00   0.01
     3   6     0.00  -0.05  -0.01     0.07  -0.07  -0.04     0.03  -0.01  -0.01
     4   1     0.02   0.00   0.00     0.01  -0.06  -0.02     0.01  -0.01   0.00
     5   1     0.09  -0.10   0.00     0.21  -0.10  -0.10     0.06  -0.02  -0.02
     6   1    -0.07  -0.11  -0.04    -0.01  -0.14  -0.11     0.01  -0.03  -0.03
     7   7    -0.01   0.04  -0.04     0.02  -0.08   0.06     0.00  -0.02   0.01
     8   1    -0.05   0.02   0.00     0.16   0.02   0.05     0.04   0.01   0.01
     9   1    -0.21  -0.11  -0.15    -0.06  -0.23   0.01    -0.01  -0.07   0.00
    10   1     0.02   0.02   0.20    -0.04  -0.05   0.24    -0.01  -0.02   0.06
    11   8     0.01   0.06   0.01    -0.01  -0.01  -0.02    -0.01  -0.01  -0.01
    12   1    -0.02   0.09   0.05     0.00  -0.09  -0.03     0.00  -0.03  -0.02
    13   8    -0.01   0.00  -0.04     0.06   0.14   0.08     0.01   0.03   0.03
    14   1     0.18   0.09  -0.03     0.46   0.03  -0.27    -0.31   0.01   0.33
    15   6     0.10   0.03  -0.03     0.11   0.07  -0.14     0.07  -0.02   0.19
    16   8    -0.06  -0.08   0.17     0.03  -0.01   0.07     0.02  -0.05   0.05
    17   1    -0.06  -0.06   0.05     0.00   0.01   0.03     0.05  -0.04  -0.09
    18   1     0.15   0.06  -0.08     0.04   0.01   0.05     0.25   0.07  -0.02
    19   1     0.04  -0.05  -0.13    -0.07   0.24  -0.39     0.25  -0.31   0.42
    20   6    -0.03  -0.05   0.11     0.04  -0.02   0.07     0.02   0.05  -0.02
    21   1     0.01  -0.02   0.12     0.01   0.01   0.01     0.02  -0.04   0.03
    22   7     0.02   0.00   0.09     0.03   0.00   0.02     0.03   0.00  -0.04
    23   6     0.04   0.00   0.10     0.06   0.00   0.05     0.06   0.09   0.01
    24   1    -0.15   0.03  -0.12     0.04  -0.03   0.07    -0.06   0.13  -0.23
    25   8    -0.19  -0.04   0.01     0.03   0.01   0.08    -0.08  -0.02  -0.16
    26   1     0.04   0.00   0.12     0.07   0.00   0.07     0.07   0.10  -0.04
    27   8     0.03  -0.05  -0.06     0.02   0.01   0.01     0.00   0.01   0.01
    28   8     0.00   0.00   0.00    -0.02  -0.02  -0.02     0.01  -0.02   0.01
    29   1    -0.06  -0.01   0.00    -0.08  -0.03  -0.03    -0.24   0.11  -0.09
    30   1     0.03   0.01  -0.05     0.01  -0.02  -0.08     0.14  -0.03  -0.24
    31  29     0.17   0.17  -0.29    -0.14  -0.01  -0.07    -0.05   0.00  -0.01
    32  17    -0.23  -0.27   0.41     0.01   0.00   0.00     0.00   0.00   0.00
    33   1     0.21  -0.08  -0.04    -0.11   0.05  -0.02    -0.05   0.03  -0.01
    34   1     0.06  -0.06  -0.07    -0.14   0.04  -0.03    -0.01   0.01  -0.01
                     28                     29                     30
                      A                      A                      A
 Frequencies --    321.4708               376.0758               397.1840
 Red. masses --      1.2336                 2.3965                 2.5763
 Frc consts  --      0.0751                 0.1997                 0.2395
 IR Inten    --    129.5106                 1.9637                25.2600
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.00    -0.05   0.07  -0.08     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.06  -0.13     0.00   0.00   0.01
     3   6     0.00  -0.02  -0.01     0.15  -0.07  -0.02     0.00   0.00   0.00
     4   1     0.00  -0.02  -0.01     0.39  -0.09  -0.11    -0.01   0.00   0.00
     5   1     0.02  -0.02  -0.02     0.20  -0.12   0.01    -0.01   0.01   0.00
     6   1    -0.01  -0.04  -0.01     0.07  -0.21   0.17     0.00   0.01   0.00
     7   7    -0.01  -0.01   0.00    -0.07  -0.07   0.05     0.01   0.01   0.01
     8   1     0.00   0.00   0.00    -0.01  -0.03  -0.15     0.00   0.00   0.00
     9   1    -0.01  -0.02   0.00    -0.18  -0.45  -0.05     0.01   0.02   0.01
    10   1    -0.01   0.00   0.02    -0.16  -0.03   0.46     0.01   0.00  -0.01
    11   8     0.01   0.01   0.00     0.01   0.13   0.09     0.00   0.00   0.00
    12   1     0.00   0.00   0.03     0.00   0.26   0.10    -0.01  -0.01   0.00
    13   8     0.02   0.02  -0.02    -0.09  -0.04  -0.03     0.00   0.00  -0.01
    14   1    -0.07   0.03   0.07    -0.01  -0.01   0.00     0.09  -0.07  -0.04
    15   6     0.00   0.00   0.04     0.00   0.00   0.00     0.11   0.01  -0.01
    16   8     0.01  -0.01   0.04     0.00   0.00  -0.01    -0.05  -0.02  -0.13
    17   1     0.03   0.02   0.02     0.01   0.00   0.00     0.09  -0.33  -0.18
    18   1    -0.02   0.00  -0.01     0.00   0.00   0.00     0.36   0.10   0.01
    19   1     0.04  -0.01   0.09     0.00   0.00   0.01     0.09  -0.21  -0.06
    20   6     0.02  -0.01   0.00     0.00   0.01   0.00    -0.09   0.12   0.02
    21   1    -0.01   0.01  -0.09     0.01   0.00   0.01     0.00  -0.28   0.34
    22   7     0.02  -0.02  -0.03     0.00   0.00   0.00     0.02  -0.11   0.08
    23   6     0.04  -0.02  -0.01    -0.01   0.00   0.00    -0.07   0.18   0.03
    24   1    -0.01   0.01  -0.07     0.00   0.00   0.02    -0.03   0.11   0.23
    25   8    -0.03   0.01  -0.03     0.01   0.00   0.00     0.05  -0.09   0.04
    26   1     0.06  -0.01   0.00    -0.01   0.00  -0.01    -0.05   0.21  -0.14
    27   8     0.00   0.01   0.00     0.00   0.00   0.01    -0.01  -0.02   0.02
    28   8    -0.04   0.04  -0.04     0.01   0.00   0.01    -0.01   0.03  -0.02
    29   1     0.57  -0.29   0.21    -0.01   0.02   0.00     0.13  -0.12   0.07
    30   1    -0.37   0.02   0.59     0.02  -0.03   0.00    -0.13  -0.13   0.21
    31  29    -0.01   0.00   0.00     0.01  -0.01   0.01     0.00   0.00   0.00
    32  17     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    33   1     0.00   0.01   0.01    -0.04   0.04  -0.01    -0.08   0.15  -0.03
    34   1    -0.01   0.01   0.00     0.01  -0.02  -0.02     0.13  -0.12  -0.08
                     31                     32                     33
                      A                      A                      A
 Frequencies --    403.8982               454.2191               509.3209
 Red. masses --      1.1918                 3.8653                 1.1550
 Frc consts  --      0.1146                 0.4699                 0.1765
 IR Inten    --     91.8495                19.6603               229.8167
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.01    -0.09   0.00  -0.06     0.00  -0.01   0.00
     2   6     0.00   0.00   0.00     0.03  -0.07   0.01     0.00  -0.01  -0.01
     3   6     0.00   0.00   0.00    -0.02   0.04   0.02     0.00   0.00   0.00
     4   1    -0.01   0.01   0.00    -0.05  -0.01   0.01     0.00   0.00   0.00
     5   1     0.01  -0.01   0.00    -0.19   0.12   0.04    -0.02   0.00   0.01
     6   1    -0.01   0.00  -0.01     0.13   0.18   0.05     0.01   0.01   0.00
     7   7    -0.01   0.00  -0.02     0.25   0.08   0.25     0.01  -0.01  -0.01
     8   1     0.00   0.02   0.01     0.10  -0.27  -0.09     0.00  -0.02  -0.01
     9   1    -0.05  -0.01  -0.04     0.41   0.24   0.34     0.01   0.00   0.00
    10   1    -0.01   0.00   0.02     0.38   0.02   0.03     0.01  -0.01  -0.02
    11   8     0.00  -0.01   0.00     0.02   0.07   0.04     0.01   0.01   0.02
    12   1     0.00  -0.02  -0.01    -0.03   0.19   0.11     0.03   0.05  -0.02
    13   8     0.01   0.01   0.01    -0.08  -0.14  -0.09    -0.01   0.00   0.01
    14   1    -0.02   0.01   0.00     0.06   0.03  -0.01     0.06   0.01  -0.02
    15   6    -0.02   0.00   0.00     0.02   0.01  -0.01     0.02   0.01  -0.01
    16   8     0.00   0.02   0.02     0.01   0.00   0.03     0.01  -0.01   0.02
    17   1    -0.03   0.02   0.00    -0.07   0.00  -0.01    -0.02  -0.02  -0.01
    18   1    -0.05  -0.01  -0.01     0.03   0.01  -0.01     0.07   0.02  -0.01
    19   1    -0.02   0.02   0.00    -0.01   0.00  -0.05     0.00  -0.03  -0.05
    20   6     0.01  -0.01   0.00     0.01  -0.01   0.02     0.00   0.01   0.01
    21   1     0.01   0.03  -0.03    -0.04   0.00  -0.02    -0.17  -0.04  -0.08
    22   7    -0.01   0.01  -0.01    -0.04   0.00  -0.02    -0.04  -0.05  -0.04
    23   6     0.01  -0.02  -0.01     0.00   0.00   0.03    -0.01   0.02   0.01
    24   1     0.01  -0.03  -0.03    -0.01   0.00  -0.06    -0.01   0.05   0.01
    25   8     0.00   0.01   0.00    -0.03   0.00  -0.01     0.00  -0.01   0.00
    26   1     0.00  -0.03   0.01     0.00  -0.01   0.05     0.01   0.03  -0.01
    27   8    -0.03  -0.04   0.08     0.00   0.00   0.02     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.02   0.01   0.01    -0.03  -0.02   0.00
    29   1    -0.01   0.01  -0.01     0.01   0.02   0.00     0.15  -0.10   0.06
    30   1     0.01   0.00  -0.02     0.00  -0.08   0.04     0.09   0.92  -0.21
    31  29     0.00   0.01   0.00    -0.04  -0.01  -0.05     0.01   0.00   0.01
    32  17     0.01  -0.01  -0.01     0.01   0.01  -0.02     0.00   0.00   0.00
    33   1    -0.27   0.60  -0.10    -0.08   0.12  -0.02     0.00   0.01   0.00
    34   1     0.45  -0.45  -0.34     0.05  -0.07  -0.06     0.01   0.00   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --    521.2859               541.7009               551.7320
 Red. masses --      2.9187                 3.9158                 1.1959
 Frc consts  --      0.4673                 0.6770                 0.2145
 IR Inten    --     22.9714                12.3227               159.3969
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.05  -0.03   0.02    -0.02  -0.02   0.03
     2   6     0.00  -0.01   0.00    -0.03   0.20   0.01     0.01   0.01  -0.01
     3   6     0.00   0.00   0.00     0.08   0.01  -0.03     0.02   0.02  -0.01
     4   1     0.00   0.00   0.00     0.25  -0.04  -0.11     0.04   0.06   0.00
     5   1    -0.01   0.01   0.00     0.30  -0.05  -0.12     0.02   0.00   0.03
     6   1     0.01   0.01   0.00    -0.10  -0.22   0.10     0.00   0.00  -0.01
     7   7     0.02   0.00   0.02    -0.10   0.22   0.17     0.00   0.00  -0.01
     8   1     0.01  -0.02  -0.01     0.01   0.25   0.01     0.04   0.04  -0.01
     9   1     0.06   0.04   0.05    -0.09   0.05   0.16    -0.01  -0.02  -0.01
    10   1     0.02   0.00  -0.03    -0.14   0.24   0.31    -0.01   0.00   0.01
    11   8     0.00   0.00   0.00    -0.08  -0.16  -0.09     0.03   0.01  -0.06
    12   1     0.01   0.02  -0.01     0.09  -0.33  -0.32    -0.52  -0.31   0.75
    13   8    -0.01  -0.01   0.00     0.08  -0.16  -0.03    -0.01  -0.02   0.02
    14   1    -0.24  -0.10   0.10     0.03   0.00  -0.02     0.01  -0.01  -0.01
    15   6     0.01   0.01   0.06     0.01   0.01  -0.01     0.00   0.00  -0.01
    16   8    -0.13   0.00  -0.04     0.00  -0.01   0.03     0.00  -0.01   0.03
    17   1     0.30   0.26   0.12    -0.03   0.02  -0.02    -0.03   0.00  -0.04
    18   1    -0.10  -0.04   0.12     0.04   0.01   0.00     0.01   0.00   0.00
    19   1     0.18   0.14   0.31     0.00  -0.01  -0.03     0.00  -0.01  -0.01
    20   6    -0.12  -0.03   0.00     0.00   0.01   0.01     0.00   0.01   0.01
    21   1     0.17   0.19  -0.26    -0.08   0.00  -0.08    -0.03   0.00  -0.05
    22   7     0.20   0.07  -0.06    -0.03  -0.01  -0.05    -0.02   0.00  -0.05
    23   6     0.08   0.00  -0.13     0.00   0.01   0.00     0.00   0.01  -0.01
    24   1    -0.06  -0.10   0.39    -0.01   0.06   0.04    -0.03   0.17   0.09
    25   8     0.01  -0.07   0.16     0.00  -0.01   0.01     0.01  -0.02   0.01
    26   1     0.11   0.02  -0.20     0.01   0.02  -0.01     0.00   0.01  -0.03
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8    -0.01  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.02   0.01   0.00     0.02   0.00   0.00    -0.01   0.01  -0.01
    30   1     0.05   0.26  -0.09     0.01   0.09  -0.02     0.00  -0.03   0.00
    31  29    -0.02   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    32  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.03   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    34   1     0.00  -0.02  -0.02     0.01   0.00   0.00     0.00   0.00   0.00
                     37                     38                     39
                      A                      A                      A
 Frequencies --    553.3157               564.7751               636.7594
 Red. masses --      1.9418                 1.6476                 2.4169
 Frc consts  --      0.3503                 0.3096                 0.5774
 IR Inten    --     50.9791               122.7729                13.2303
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01  -0.01     0.00   0.00   0.00    -0.02  -0.01   0.02
     2   6     0.00  -0.02   0.00     0.00   0.01   0.00     0.01  -0.01   0.03
     3   6    -0.02  -0.01   0.01     0.00   0.00   0.00    -0.03   0.00   0.02
     4   1    -0.03  -0.02   0.01     0.00   0.00   0.00    -0.10   0.00   0.05
     5   1    -0.03   0.00   0.00     0.01   0.00   0.00    -0.05   0.02   0.01
     6   1     0.01   0.01  -0.01     0.00   0.00   0.00     0.01   0.05  -0.03
     7   7     0.00  -0.02  -0.02     0.01   0.01   0.01     0.09   0.09  -0.07
     8   1    -0.02  -0.04   0.00     0.00   0.01   0.00    -0.03   0.00   0.05
     9   1     0.02   0.01   0.00    -0.02  -0.02  -0.01    -0.31  -0.26  -0.30
    10   1     0.01  -0.02  -0.05     0.01   0.01   0.05     0.21   0.03   0.51
    11   8    -0.01   0.01   0.03     0.00   0.00   0.00    -0.01   0.00  -0.01
    12   1     0.21   0.15  -0.29    -0.01  -0.01   0.00     0.01   0.00  -0.03
    13   8     0.00   0.03  -0.01     0.00  -0.01   0.00     0.00  -0.02  -0.02
    14   1     0.01  -0.02  -0.05    -0.05   0.04   0.01    -0.19  -0.11  -0.06
    15   6    -0.01   0.00  -0.04    -0.06  -0.03  -0.02    -0.11  -0.06  -0.06
    16   8    -0.01  -0.03   0.12     0.02   0.05  -0.03     0.02  -0.09   0.12
    17   1    -0.11   0.00  -0.16     0.12   0.05   0.18     0.21   0.00  -0.02
    18   1     0.02   0.01  -0.01    -0.15  -0.05  -0.05    -0.09  -0.06  -0.03
    19   1    -0.01  -0.02  -0.04    -0.04   0.03   0.02    -0.07  -0.06   0.00
    20   6     0.01   0.03   0.04     0.02   0.01  -0.01     0.02   0.11   0.01
    21   1    -0.07  -0.01  -0.14     0.10   0.05   0.08     0.08   0.00   0.09
    22   7    -0.07   0.00  -0.17     0.07   0.01   0.14     0.05   0.02   0.04
    23   6    -0.01   0.03  -0.05     0.00  -0.07   0.02    -0.07   0.07  -0.08
    24   1    -0.12   0.67   0.36    -0.14   0.86   0.21     0.11  -0.28  -0.06
    25   8     0.04  -0.08   0.03     0.01  -0.04  -0.07     0.07   0.01  -0.01
    26   1     0.00   0.04  -0.10    -0.04  -0.08   0.00    -0.14   0.07  -0.21
    27   8     0.00   0.01   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    28   8     0.01   0.01   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
    29   1    -0.07   0.06  -0.03     0.04  -0.03   0.02     0.03  -0.02   0.01
    30   1    -0.02  -0.30   0.05     0.01   0.17  -0.03     0.00   0.09  -0.01
    31  29     0.01   0.01   0.01    -0.01   0.00  -0.01    -0.01  -0.01   0.00
    32  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.02   0.00
    34   1     0.00   0.01   0.01     0.00  -0.01  -0.01    -0.02   0.02   0.01
                     40                     41                     42
                      A                      A                      A
 Frequencies --    645.6408               709.1613               737.5268
 Red. masses --      2.0264                 5.0984                 1.4022
 Frc consts  --      0.4977                 1.5107                 0.4494
 IR Inten    --     70.2917                17.7961                64.4798
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.01   0.02    -0.12   0.08   0.19    -0.01   0.01   0.01
     2   6     0.01  -0.01   0.03     0.17   0.04   0.24     0.01   0.00   0.02
     3   6    -0.03  -0.01   0.02     0.12   0.06  -0.03     0.01   0.00   0.00
     4   1    -0.12   0.00   0.06    -0.19  -0.05   0.04    -0.01   0.00   0.00
     5   1    -0.06   0.02   0.01     0.20   0.16  -0.23     0.02   0.01  -0.02
     6   1     0.01   0.05  -0.03     0.12   0.10  -0.21     0.01   0.01  -0.02
     7   7     0.10   0.09  -0.10     0.00  -0.15  -0.09    -0.01  -0.02   0.00
     8   1    -0.04   0.01   0.05     0.17   0.15   0.28     0.01   0.01   0.02
     9   1    -0.35  -0.30  -0.35    -0.07   0.00  -0.10     0.02   0.02   0.02
    10   1     0.23   0.03   0.57    -0.25  -0.04  -0.29    -0.03  -0.01  -0.07
    11   8    -0.01   0.00  -0.01    -0.16   0.17  -0.07    -0.01   0.01   0.00
    12   1     0.01   0.00  -0.03    -0.04   0.00  -0.24     0.00   0.01  -0.02
    13   8     0.00  -0.02  -0.02     0.03  -0.22  -0.13     0.00  -0.01  -0.01
    14   1     0.14   0.07   0.04    -0.01  -0.01   0.00     0.06   0.05   0.00
    15   6     0.09   0.05   0.04     0.01   0.00   0.00    -0.01   0.00   0.00
    16   8    -0.02   0.06  -0.09    -0.01   0.00   0.01     0.03  -0.02  -0.03
    17   1    -0.10   0.06   0.07    -0.11  -0.13  -0.16     0.32   0.42   0.52
    18   1     0.09   0.05   0.03    -0.01   0.00   0.01     0.01   0.01  -0.04
    19   1     0.06   0.04   0.00     0.02   0.02   0.02    -0.05  -0.04  -0.07
    20   6    -0.03  -0.08  -0.01     0.00  -0.02  -0.01     0.00   0.09   0.05
    21   1    -0.12   0.02  -0.15     0.09  -0.04   0.14    -0.29   0.13  -0.47
    22   7    -0.05  -0.03  -0.05     0.00   0.03  -0.01    -0.01  -0.12   0.00
    23   6     0.05  -0.04   0.05     0.01   0.00  -0.01    -0.01   0.00   0.02
    24   1    -0.08   0.16   0.05    -0.01   0.02   0.03     0.02  -0.06  -0.09
    25   8    -0.05  -0.01   0.02     0.00   0.00   0.01    -0.01  -0.02  -0.01
    26   1     0.11  -0.03   0.14     0.00  -0.01   0.03     0.00   0.03  -0.12
    27   8     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.01
    29   1    -0.02   0.03  -0.01     0.05  -0.03   0.02    -0.07   0.07  -0.03
    30   1     0.00  -0.08   0.01     0.00   0.10   0.00     0.01  -0.17   0.01
    31  29     0.00  -0.01   0.02     0.00   0.01   0.01     0.00   0.01   0.00
    32  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.01  -0.01   0.00     0.01  -0.01   0.00     0.00   0.02   0.00
    34   1    -0.03   0.02   0.00     0.01   0.00   0.01     0.01  -0.01  -0.01
                     43                     44                     45
                      A                      A                      A
 Frequencies --    783.2907               794.5955               860.2809
 Red. masses --      4.3801                 3.7015                 2.9285
 Frc consts  --      1.5833                 1.3770                 1.2770
 IR Inten    --      6.4471                 5.9088                17.7069
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.26  -0.22   0.31    -0.01  -0.01   0.01     0.04   0.08   0.14
     2   6    -0.05  -0.04  -0.07    -0.01   0.00  -0.01    -0.07   0.01  -0.16
     3   6     0.11   0.05  -0.09     0.00   0.00   0.00    -0.13  -0.05   0.01
     4   1     0.41   0.28  -0.10     0.02   0.01   0.00     0.29   0.16  -0.05
     5   1    -0.11  -0.08   0.28    -0.01  -0.01   0.02    -0.28  -0.23   0.39
     6   1     0.24   0.15   0.05     0.00   0.00   0.01    -0.10  -0.08   0.28
     7   7    -0.02   0.03   0.02     0.00   0.01   0.00     0.07  -0.05  -0.01
     8   1     0.21   0.27  -0.06     0.01   0.01  -0.01     0.17   0.09  -0.23
     9   1     0.03  -0.01   0.04    -0.01  -0.02  -0.01     0.22  -0.10   0.05
    10   1     0.03   0.00   0.07     0.01   0.00   0.03     0.13  -0.08   0.01
    11   8     0.12  -0.04  -0.03     0.01   0.00   0.00    -0.10   0.10  -0.04
    12   1     0.22   0.23  -0.19     0.01   0.01  -0.01     0.00  -0.25  -0.15
    13   8    -0.02   0.13  -0.11     0.00   0.01   0.00     0.14  -0.06   0.04
    14   1     0.00  -0.01   0.00     0.06   0.27   0.09    -0.09  -0.15  -0.07
    15   6     0.00   0.00   0.00    -0.03  -0.05  -0.02    -0.04  -0.01  -0.02
    16   8    -0.01   0.00   0.01     0.12  -0.01  -0.13     0.05   0.03  -0.01
    17   1     0.01   0.00   0.01    -0.31  -0.17  -0.28     0.11   0.02  -0.03
    18   1     0.01   0.00   0.01    -0.33  -0.12  -0.24     0.09   0.02   0.07
    19   1     0.00   0.00   0.00    -0.07   0.13  -0.05    -0.04  -0.11  -0.02
    20   6     0.00  -0.01  -0.01    -0.01   0.24   0.24     0.03  -0.07   0.03
    21   1    -0.01   0.00   0.00     0.26   0.00   0.11    -0.01  -0.01   0.00
    22   7     0.00   0.00   0.01     0.05   0.09  -0.09     0.03   0.00  -0.02
    23   6     0.00   0.00   0.00     0.08  -0.10   0.04    -0.02   0.06  -0.01
    24   1     0.00   0.00   0.01    -0.03  -0.08  -0.28    -0.02   0.05  -0.08
    25   8     0.01   0.01   0.00    -0.14  -0.10   0.05    -0.05  -0.01   0.03
    26   1     0.00   0.00   0.02    -0.13  -0.12  -0.28     0.06   0.08   0.06
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.02  -0.02   0.01     0.00   0.00   0.00
    30   1     0.00  -0.03   0.01     0.00   0.07  -0.01     0.00   0.00   0.00
    31  29     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
    32  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00  -0.02   0.00    -0.01   0.01   0.00
    34   1     0.00   0.00   0.00     0.00   0.01   0.02     0.00   0.00   0.00
                     46                     47                     48
                      A                      A                      A
 Frequencies --    862.5472               968.1433               980.7575
 Red. masses --      3.1460                 2.3774                 2.1483
 Frc consts  --      1.3790                 1.3129                 1.2175
 IR Inten    --      3.5100                28.3947                18.3358
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.03   0.06    -0.05  -0.05  -0.02     0.00   0.00   0.00
     2   6    -0.03   0.01  -0.06     0.06   0.19   0.02     0.00   0.01   0.00
     3   6    -0.05  -0.02   0.01    -0.14   0.05   0.09    -0.01   0.00   0.00
     4   1     0.12   0.06  -0.02     0.15  -0.13  -0.09     0.00  -0.01   0.00
     5   1    -0.11  -0.09   0.16     0.27  -0.06  -0.08     0.01   0.00   0.00
     6   1    -0.04  -0.03   0.11    -0.49  -0.38   0.36    -0.02  -0.01   0.01
     7   7     0.03  -0.02   0.00     0.13  -0.10  -0.03     0.01   0.00   0.00
     8   1     0.07   0.03  -0.09     0.26   0.30  -0.01     0.01   0.01   0.00
     9   1     0.08  -0.04   0.02     0.08  -0.14  -0.06     0.01  -0.01   0.00
    10   1     0.06  -0.03   0.01    -0.14   0.01  -0.13     0.00   0.00   0.00
    11   8    -0.04   0.04  -0.01     0.05  -0.06   0.00     0.00   0.00   0.00
    12   1     0.00  -0.10  -0.06     0.03   0.12   0.02     0.00   0.01   0.00
    13   8     0.06  -0.03   0.01    -0.07   0.02  -0.04     0.00   0.00   0.00
    14   1     0.23   0.39   0.18    -0.02  -0.01   0.00     0.36   0.11  -0.03
    15   6     0.12   0.03   0.06     0.01   0.00   0.00    -0.13  -0.05   0.07
    16   8    -0.13  -0.08   0.04     0.00   0.00   0.00    -0.07  -0.01   0.00
    17   1    -0.30  -0.04   0.08     0.01   0.01   0.01    -0.06  -0.01  -0.09
    18   1    -0.25  -0.06  -0.17     0.00   0.00   0.01     0.19   0.09  -0.13
    19   1     0.12   0.31   0.07     0.02   0.02   0.02    -0.44  -0.43  -0.40
    20   6    -0.09   0.17  -0.08     0.00   0.00   0.00    -0.04   0.03  -0.03
    21   1     0.02   0.03   0.01     0.00   0.00   0.00     0.09   0.02  -0.10
    22   7    -0.08  -0.01   0.05    -0.01   0.00   0.00     0.13   0.03  -0.09
    23   6     0.06  -0.15   0.01     0.00   0.00  -0.01     0.02   0.00   0.17
    24   1     0.04  -0.14   0.22     0.00   0.00   0.00     0.01  -0.03   0.10
    25   8     0.14   0.03  -0.09     0.00   0.00   0.00     0.05   0.02  -0.04
    26   1    -0.17  -0.21  -0.15    -0.01   0.00  -0.01     0.22   0.06   0.25
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    31  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1072.8414              1079.8804              1103.4009
 Red. masses --      1.4315                 1.8282                 1.4320
 Frc consts  --      0.9707                 1.2561                 1.0272
 IR Inten    --      4.3007                 2.5003                 5.5163
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01   0.00  -0.01    -0.04  -0.02   0.07
     2   6     0.01   0.00   0.00     0.18   0.05  -0.05    -0.03   0.06  -0.12
     3   6     0.00   0.00   0.00    -0.06  -0.14   0.05     0.04   0.00   0.10
     4   1    -0.01   0.00   0.01    -0.26   0.06   0.21    -0.42  -0.25   0.16
     5   1    -0.02   0.00   0.01    -0.43  -0.08   0.24     0.15   0.23  -0.32
     6   1     0.01   0.01   0.00     0.24   0.21  -0.11    -0.05   0.00  -0.24
     7   7     0.00   0.00   0.00    -0.04   0.06   0.01     0.01  -0.02  -0.01
     8   1     0.01   0.00   0.00     0.22   0.17  -0.02    -0.42  -0.08  -0.02
     9   1     0.00  -0.01   0.00     0.13  -0.18   0.05     0.44  -0.21   0.15
    10   1    -0.02   0.01   0.00    -0.49   0.26  -0.03     0.01  -0.01   0.13
    11   8     0.00   0.00   0.00     0.01  -0.01   0.00     0.00   0.00  -0.01
    12   1     0.00   0.00   0.00    -0.01   0.06   0.02     0.02  -0.06  -0.02
    13   8     0.00   0.00   0.00    -0.03   0.00  -0.02     0.02   0.01   0.00
    14   1    -0.30  -0.42  -0.20     0.01   0.02   0.01    -0.01   0.00   0.00
    15   6    -0.06   0.05  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
    16   8    -0.01  -0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.45  -0.03   0.13     0.02   0.00   0.00    -0.01   0.00   0.00
    18   1     0.23   0.09   0.25    -0.01  -0.01  -0.01    -0.01  -0.01   0.00
    19   1     0.09  -0.18   0.12     0.00   0.01   0.00     0.01   0.01   0.01
    20   6    -0.03   0.07   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.03   0.08  -0.07    -0.01   0.00   0.00    -0.02   0.00   0.00
    22   7    -0.03  -0.01   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.11  -0.05   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.01  -0.03   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.02   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.47   0.09   0.10    -0.02   0.00  -0.01     0.00   0.00   0.01
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    34   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1140.1489              1181.4801              1188.7665
 Red. masses --      1.7406                 2.0540                 2.7231
 Frc consts  --      1.3331                 1.6893                 2.2673
 IR Inten    --     74.2477               216.3028               144.3075
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00  -0.05   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.17  -0.11  -0.03     0.01  -0.01  -0.01
     3   6     0.00   0.00   0.00    -0.06   0.05   0.06     0.00   0.00   0.00
     4   1    -0.01   0.00   0.01     0.04  -0.15  -0.06     0.00  -0.01   0.00
     5   1     0.00   0.01  -0.01     0.24  -0.02  -0.08     0.01   0.00  -0.01
     6   1     0.01   0.01  -0.01    -0.24  -0.18   0.15    -0.01  -0.01   0.00
     7   7     0.00   0.00   0.00    -0.16   0.07  -0.04     0.00   0.00   0.00
     8   1    -0.02  -0.01   0.00     0.36   0.07  -0.04     0.00  -0.01  -0.01
     9   1     0.00  -0.01   0.00     0.31   0.16   0.20    -0.01   0.01   0.00
    10   1    -0.02   0.01  -0.01     0.50  -0.20   0.29    -0.01   0.01  -0.01
    11   8     0.00   0.00   0.00    -0.03   0.05   0.00     0.00   0.00   0.00
    12   1     0.00  -0.01   0.00    -0.05   0.18   0.02     0.00  -0.01   0.00
    13   8     0.00   0.00   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    14   1     0.31   0.01  -0.04     0.00   0.00   0.00     0.25   0.21   0.08
    15   6    -0.01   0.11   0.11     0.00   0.01   0.00    -0.06  -0.13   0.04
    16   8     0.03   0.00   0.01     0.00   0.00   0.00    -0.01   0.01  -0.01
    17   1     0.12   0.07   0.06    -0.01   0.00   0.00     0.28   0.09   0.07
    18   1     0.44   0.27   0.06     0.01   0.01   0.01    -0.22  -0.13  -0.34
    19   1    -0.17  -0.26  -0.16     0.00  -0.01   0.00    -0.24  -0.05  -0.21
    20   6     0.01   0.01   0.00     0.01   0.00   0.00     0.01  -0.01  -0.05
    21   1     0.56   0.10   0.05     0.01   0.00   0.00     0.12  -0.03   0.23
    22   7    -0.05   0.01   0.02     0.00   0.00   0.00    -0.17   0.00   0.07
    23   6    -0.08  -0.11  -0.13     0.00  -0.01   0.00     0.25   0.12  -0.09
    24   1     0.01   0.02  -0.05     0.01   0.01  -0.01    -0.05  -0.04   0.11
    25   8    -0.02  -0.01   0.02     0.00   0.00   0.00    -0.03  -0.02   0.04
    26   1     0.10  -0.01  -0.29    -0.01  -0.01  -0.01     0.46   0.22  -0.13
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.02  -0.01   0.01     0.00   0.00   0.00     0.01  -0.01   0.01
    30   1     0.00   0.04  -0.01     0.00   0.00   0.00     0.00   0.02   0.00
    31  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1202.7653              1234.5649              1256.5625
 Red. masses --      1.4086                 1.2517                 1.4464
 Frc consts  --      1.2006                 1.1240                 1.3456
 IR Inten    --     86.4534                86.2095                88.6784
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.03  -0.05     0.00   0.00   0.00     0.03  -0.10  -0.03
     2   6    -0.06   0.09   0.09     0.00   0.00   0.00    -0.04   0.00  -0.02
     3   6     0.02  -0.05  -0.05     0.00   0.00   0.00     0.01   0.00   0.01
     4   1     0.04   0.17   0.03     0.00   0.00   0.00    -0.01  -0.03   0.01
     5   1    -0.18  -0.05   0.13     0.00   0.00   0.00     0.02   0.02  -0.04
     6   1     0.20   0.14  -0.03     0.00   0.00   0.00     0.03   0.03  -0.07
     7   7    -0.02  -0.05  -0.05     0.00   0.00   0.00     0.03   0.00   0.02
     8   1    -0.08   0.43   0.22     0.00   0.01   0.00    -0.03   0.20   0.05
     9   1     0.51  -0.09   0.19     0.01   0.00   0.00    -0.10  -0.02  -0.04
    10   1     0.38  -0.21   0.26     0.00   0.00   0.00    -0.09   0.05  -0.07
    11   8     0.01  -0.03   0.00     0.00   0.00   0.00    -0.08   0.01  -0.04
    12   1    -0.03   0.10   0.04     0.00   0.01   0.00    -0.26   0.89   0.16
    13   8    -0.03  -0.01  -0.01     0.00   0.00   0.00     0.08  -0.01   0.05
    14   1     0.01   0.00   0.00    -0.10  -0.11  -0.06     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.02  -0.04     0.00   0.00   0.00
    16   8     0.00   0.00   0.00    -0.01  -0.01  -0.01     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.71   0.11  -0.14    -0.01   0.00   0.00
    18   1     0.00   0.00  -0.01     0.02   0.00   0.12     0.00   0.00   0.00
    19   1    -0.01   0.00  -0.01     0.11  -0.01   0.11     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.01   0.06   0.02     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.20  -0.11   0.23     0.00   0.00   0.00
    22   7     0.00   0.00   0.00    -0.07   0.01  -0.05     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.02  -0.06   0.05     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.04  -0.06   0.13    -0.01  -0.01   0.02
    25   8     0.00   0.00   0.00     0.00   0.00  -0.02     0.00   0.00   0.00
    26   1     0.01   0.01  -0.01    -0.01  -0.15   0.47     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.01  -0.01   0.01     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.02   0.00     0.00   0.00   0.00
    31  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1264.1108              1325.5970              1332.9122
 Red. masses --      1.3692                 1.2371                 1.4268
 Frc consts  --      1.2891                 1.2807                 1.4935
 IR Inten    --    134.1907                 0.2046                90.6358
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01   0.01  -0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.04   0.05  -0.06     0.01   0.00   0.00
     3   6     0.00   0.00   0.00     0.05  -0.05   0.07     0.00   0.00  -0.01
     4   1     0.00   0.00   0.00    -0.25  -0.08   0.16     0.02   0.01  -0.01
     5   1     0.00   0.00   0.00    -0.07   0.14  -0.11     0.01  -0.01   0.01
     6   1     0.00   0.00   0.00     0.07   0.05  -0.21    -0.01   0.00   0.02
     7   7     0.00   0.00   0.00    -0.01  -0.04   0.03     0.00   0.00   0.00
     8   1     0.01  -0.01   0.00     0.48   0.34  -0.16    -0.04  -0.04   0.01
     9   1     0.00   0.00   0.00    -0.39   0.28  -0.09     0.04  -0.02   0.01
    10   1     0.01   0.00   0.00     0.35  -0.20  -0.10    -0.02   0.01   0.01
    11   8     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    12   1     0.01  -0.02   0.00     0.03  -0.10  -0.02     0.00   0.01   0.00
    13   8     0.00   0.00   0.00    -0.02   0.00  -0.01     0.00   0.00   0.00
    14   1     0.08   0.01  -0.02    -0.01   0.01   0.01    -0.10   0.10   0.07
    15   6    -0.02   0.01   0.01     0.00   0.00   0.00     0.04  -0.05  -0.04
    16   8     0.10   0.01   0.02     0.00   0.00   0.00     0.01   0.01   0.00
    17   1    -0.11  -0.04   0.00    -0.01   0.01   0.01    -0.07   0.11   0.14
    18   1     0.06   0.04   0.00    -0.01  -0.01   0.00    -0.16  -0.12   0.00
    19   1     0.01  -0.02   0.03     0.01   0.01   0.00     0.11   0.19   0.08
    20   6     0.02   0.04  -0.07    -0.01  -0.01   0.01    -0.01  -0.04   0.04
    21   1    -0.15   0.00  -0.04     0.05   0.01  -0.01     0.67   0.12  -0.07
    22   7     0.03   0.00   0.02     0.00   0.00   0.00    -0.02  -0.03  -0.04
    23   6    -0.01  -0.01  -0.01    -0.01   0.00   0.01    -0.10   0.04   0.10
    24   1    -0.35  -0.37   0.81     0.00  -0.01   0.01    -0.08  -0.10   0.22
    25   8    -0.08  -0.01  -0.02     0.00   0.00  -0.01     0.01   0.02  -0.05
    26   1    -0.08  -0.05   0.06     0.03   0.02  -0.02     0.37   0.29  -0.20
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    29   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.02  -0.01   0.01
    30   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.01   0.03  -0.02
    31  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1364.0278              1375.5189              1423.2680
 Red. masses --      2.0963                 1.5892                 1.5828
 Frc consts  --      2.2980                 1.7716                 1.8890
 IR Inten    --    490.3587               102.7486               112.1021
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.08   0.20   0.08     0.00   0.00   0.00    -0.01   0.11   0.00
     2   6     0.06   0.08  -0.02     0.00   0.00   0.00    -0.13  -0.09   0.05
     3   6    -0.01  -0.02  -0.01     0.00   0.00   0.00     0.05   0.03   0.03
     4   1    -0.06   0.02   0.03     0.00   0.00   0.00    -0.04  -0.13   0.00
     5   1    -0.10  -0.04   0.08     0.00   0.00   0.00     0.03   0.09  -0.05
     6   1     0.00  -0.02   0.07     0.00   0.00   0.00    -0.08  -0.06  -0.12
     7   7    -0.04  -0.03  -0.01     0.00   0.00   0.00     0.01   0.04  -0.05
     8   1    -0.11  -0.59  -0.19     0.00  -0.01  -0.01     0.70  -0.03  -0.25
     9   1    -0.16   0.22  -0.02    -0.01   0.01   0.00     0.34  -0.28   0.05
    10   1     0.29  -0.17   0.02     0.01   0.00   0.00    -0.30   0.18   0.06
    11   8     0.04  -0.14  -0.04     0.00   0.00   0.00     0.01  -0.05  -0.01
    12   1    -0.10   0.52   0.12     0.00   0.01   0.00    -0.02   0.14   0.03
    13   8     0.03  -0.02   0.00     0.00   0.00   0.00     0.01  -0.01   0.01
    14   1     0.00   0.00   0.00     0.03   0.17   0.12     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.05  -0.05   0.02     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.01  -0.01   0.01     0.00   0.00   0.00
    17   1     0.01   0.00  -0.01    -0.09  -0.05  -0.02     0.01   0.00  -0.01
    18   1     0.00   0.00   0.00    -0.02  -0.06  -0.09     0.00   0.00   0.00
    19   1     0.00  -0.01   0.00     0.01   0.23  -0.02     0.00   0.00   0.00
    20   6    -0.01  -0.01   0.01     0.02   0.09  -0.08     0.00   0.00   0.00
    21   1    -0.01   0.00   0.01    -0.08   0.03  -0.07    -0.02   0.00   0.00
    22   7     0.00   0.00   0.00     0.03   0.00   0.02     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.12  -0.02  -0.09     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.05   0.08  -0.18     0.00   0.00   0.00
    25   8     0.00   0.00   0.00    -0.03  -0.03   0.06     0.00   0.00   0.00
    26   1     0.00   0.00  -0.02     0.57   0.13   0.66     0.02   0.01  -0.01
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.03   0.00   0.01    -0.01   0.00   0.00     0.02   0.00   0.00
    30   1     0.00   0.01  -0.02     0.00   0.00   0.00     0.00   0.00  -0.01
    31  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1434.8696              1467.0670              1478.1041
 Red. masses --      1.8223                 1.2600                 1.3674
 Frc consts  --      2.2106                 1.5978                 1.7601
 IR Inten    --    314.6802                 8.2695                66.4497
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00  -0.05   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.01   0.06   0.03     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.09  -0.07   0.05     0.00   0.00   0.00
     4   1     0.01   0.00   0.00     0.43   0.26  -0.01     0.00   0.00   0.00
     5   1     0.01   0.00   0.00     0.29   0.08  -0.42     0.00   0.00   0.00
     6   1     0.00   0.01   0.00     0.31   0.38  -0.16     0.00   0.00   0.00
     7   7     0.00   0.00   0.00    -0.01   0.00  -0.02     0.00   0.00   0.00
     8   1    -0.03   0.03   0.02     0.17  -0.35  -0.18     0.00   0.01   0.00
     9   1     0.00   0.00   0.00     0.05   0.00   0.01     0.01  -0.01   0.00
    10   1     0.00   0.00  -0.01     0.02  -0.01   0.03     0.00   0.00   0.00
    11   8     0.00   0.00   0.00    -0.01   0.02   0.00     0.00   0.00   0.00
    12   1     0.00  -0.02   0.00    -0.01  -0.03   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    14   1     0.03   0.00   0.02     0.00   0.00   0.00    -0.26  -0.39  -0.03
    15   6     0.03   0.00   0.03     0.00   0.00   0.00     0.07   0.04   0.07
    16   8     0.00   0.00  -0.02     0.00   0.00   0.00     0.01   0.00  -0.01
    17   1     0.25  -0.09  -0.24     0.00   0.00   0.00    -0.16   0.02   0.11
    18   1    -0.05  -0.01  -0.09     0.00   0.00   0.00    -0.32  -0.03  -0.36
    19   1    -0.04   0.00  -0.07     0.00   0.00   0.00    -0.24  -0.09  -0.36
    20   6    -0.06  -0.07   0.17     0.00   0.00   0.00    -0.03  -0.02   0.08
    21   1    -0.59  -0.07   0.08     0.00   0.00   0.00     0.22   0.04  -0.07
    22   7     0.01   0.07   0.02     0.00   0.00   0.00     0.00  -0.03   0.00
    23   6    -0.06  -0.07  -0.06     0.00   0.00   0.00     0.00   0.05  -0.08
    24   1    -0.04  -0.08   0.19     0.00   0.00   0.00    -0.03  -0.03   0.11
    25   8     0.05   0.04  -0.09     0.00   0.00   0.00     0.02   0.02  -0.04
    26   1     0.53   0.19  -0.22     0.00   0.00   0.00    -0.19  -0.12   0.41
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1    -0.03   0.01  -0.01    -0.01   0.00   0.00     0.01   0.00   0.00
    30   1    -0.01  -0.02   0.03     0.00   0.00   0.01     0.01   0.00  -0.01
    31  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1490.1503              1491.3791              1537.4357
 Red. masses --      1.4883                 1.5814                 1.0509
 Frc consts  --      1.9471                 2.0724                 1.4636
 IR Inten    --     51.8929                66.7872                 9.5962
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.02   0.00    -0.03   0.14   0.02     0.00   0.02   0.00
     2   6     0.00  -0.02  -0.01     0.03  -0.11  -0.06    -0.02  -0.02  -0.02
     3   6    -0.01   0.00   0.01    -0.07   0.01   0.06    -0.03   0.01  -0.03
     4   1     0.07  -0.03  -0.03     0.41  -0.17  -0.20    -0.40  -0.06   0.09
     5   1     0.04  -0.01  -0.02     0.21  -0.02  -0.12     0.53  -0.34   0.04
     6   1     0.01   0.04  -0.06     0.06   0.23  -0.35     0.36   0.28   0.46
     7   7     0.00   0.00   0.01     0.01   0.01   0.03     0.00   0.00   0.01
     8   1    -0.04   0.10   0.05    -0.24   0.54   0.27     0.05   0.10  -0.01
     9   1    -0.01  -0.01   0.00    -0.11  -0.04  -0.03    -0.01  -0.04  -0.01
    10   1     0.00   0.00  -0.02    -0.02   0.02  -0.09    -0.01   0.01  -0.04
    11   8     0.00  -0.01   0.00     0.02  -0.05   0.00     0.00  -0.01   0.00
    12   1     0.00   0.00   0.00     0.00   0.03   0.03     0.00   0.01   0.01
    13   8     0.00   0.00   0.00    -0.01  -0.01  -0.01     0.00   0.00   0.00
    14   1     0.20   0.20   0.02    -0.03  -0.03   0.00     0.00   0.01   0.00
    15   6    -0.08  -0.08  -0.01     0.01   0.01   0.00     0.00   0.00   0.00
    16   8     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.12  -0.01   0.06     0.02   0.00  -0.01     0.00   0.00   0.00
    18   1     0.57   0.18  -0.09    -0.10  -0.03   0.03    -0.01   0.00   0.01
    19   1     0.06   0.50   0.21    -0.01  -0.09  -0.03     0.00  -0.01   0.00
    20   6    -0.04  -0.04   0.11     0.01   0.01  -0.02     0.00   0.00   0.00
    21   1     0.11   0.03  -0.06    -0.01   0.00   0.01     0.00   0.00   0.00
    22   7     0.00  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.03   0.05  -0.07     0.00  -0.01   0.01     0.00   0.00   0.00
    24   1     0.00  -0.01   0.05     0.00   0.00  -0.01     0.00   0.00   0.00
    25   8     0.03   0.02  -0.05    -0.01   0.00   0.01     0.00   0.00   0.00
    26   1    -0.19  -0.12   0.31     0.03   0.02  -0.05     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.03   0.00   0.01     0.01   0.00   0.00
    30   1     0.00   0.00   0.00     0.01   0.00  -0.02     0.00   0.00   0.00
    31  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1544.7738              1552.5272              1554.1504
 Red. masses --      1.1717                 1.1107                 1.0401
 Frc consts  --      1.6474                 1.5773                 1.4802
 IR Inten    --     65.2436                49.0021                25.6153
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01   0.04   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.01  -0.07  -0.02     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.01  -0.04  -0.01     0.00   0.00   0.00
     4   1     0.00  -0.01   0.00    -0.05   0.62   0.27     0.00   0.00   0.00
     5   1     0.01  -0.01   0.01    -0.04   0.30  -0.44     0.00   0.00   0.00
     6   1     0.01   0.01   0.00    -0.08  -0.21   0.39     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.01   0.01     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.05   0.19   0.09     0.00   0.00   0.00
     9   1    -0.01   0.00   0.00    -0.01  -0.02   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.04   0.03  -0.02     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.01  -0.02   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.04   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.28  -0.40  -0.06     0.00  -0.01   0.00     0.51  -0.33  -0.31
    15   6     0.01  -0.01   0.03     0.00   0.00   0.00    -0.03   0.02   0.02
    16   8     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.11   0.01  -0.05     0.00   0.00   0.00    -0.02   0.01   0.01
    18   1     0.30   0.18  -0.49     0.00   0.00  -0.01    -0.23   0.01  -0.42
    19   1    -0.13   0.52  -0.13     0.00   0.01   0.00     0.30  -0.10   0.44
    20   6     0.03   0.02  -0.06     0.00   0.00   0.00     0.01   0.00   0.00
    21   1    -0.07  -0.02   0.04     0.00   0.00   0.00     0.02   0.00   0.00
    22   7    -0.01   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00  -0.04   0.08     0.00   0.00   0.00    -0.02   0.01   0.01
    24   1     0.00   0.02  -0.02     0.00   0.00   0.00     0.02   0.01  -0.05
    25   8    -0.01  -0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.06   0.05  -0.25     0.00   0.00   0.00     0.05   0.04   0.03
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1    -0.01   0.00   0.00     0.02   0.00   0.00     0.00   0.00   0.00
    30   1    -0.01   0.00   0.01     0.01   0.00  -0.02     0.00   0.00   0.00
    31  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1662.0299              1667.4065              1707.2844
 Red. masses --      1.0836                 1.0843                 1.0883
 Frc consts  --      1.7636                 1.7761                 1.8691
 IR Inten    --     94.4815               145.1495                81.0692
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01   0.01     0.00   0.00   0.00    -0.01   0.01  -0.01
     2   6     0.00  -0.01   0.00     0.00   0.00   0.00    -0.01  -0.01  -0.02
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.01   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
     5   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.03  -0.01  -0.01
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.02   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.06  -0.04
     8   1     0.00   0.01   0.00     0.00   0.00   0.00    -0.01   0.07   0.00
     9   1     0.00  -0.02   0.00     0.01   0.01   0.00     0.03   0.70   0.10
    10   1     0.01   0.00  -0.01    -0.01   0.00   0.01    -0.37   0.14   0.57
    11   8     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.02   0.01     0.00   0.00   0.00     0.00  -0.01   0.00
    13   8    -0.01   0.00  -0.01     0.00   0.00   0.00     0.01   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.01   0.01   0.02     0.00   0.00   0.00     0.00  -0.01  -0.01
    18   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    21   1     0.04  -0.01   0.01     0.00   0.00   0.00     0.01   0.01  -0.02
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1    -0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00    -0.01  -0.06  -0.03     0.00   0.00   0.00
    28   8     0.06  -0.03  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    29   1    -0.65   0.09  -0.16     0.00   0.00   0.00    -0.02   0.00   0.00
    30   1    -0.30   0.32   0.59     0.00   0.00   0.00    -0.01   0.01   0.02
    31  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.01   0.00     0.19   0.66  -0.15     0.00  -0.02   0.00
    34   1     0.00   0.00   0.01    -0.02   0.34   0.62     0.00  -0.01  -0.01
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1725.2353              1815.1602              1852.3228
 Red. masses --      1.0919                 8.4811                 8.7538
 Frc consts  --      1.9148                16.4639                17.6962
 IR Inten    --     67.9388               910.3568               475.6375
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.10   0.01   0.06     0.57   0.00   0.35
     2   6     0.00   0.00   0.00    -0.01   0.00  -0.01    -0.03  -0.03  -0.04
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.01
     4   1     0.00   0.00   0.00     0.01   0.01   0.00     0.04   0.04   0.01
     5   1     0.00   0.00   0.00     0.00   0.00  -0.02     0.02   0.02  -0.07
     6   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.01
     7   7     0.00   0.00   0.00     0.01   0.00   0.00     0.01   0.00   0.00
     8   1     0.00   0.00   0.00    -0.01  -0.03  -0.02    -0.08  -0.15  -0.05
     9   1     0.00   0.02   0.00    -0.04  -0.02  -0.02     0.01   0.10   0.02
    10   1    -0.01   0.01   0.02     0.01   0.00  -0.02    -0.12   0.06   0.08
    11   8     0.00   0.00   0.00    -0.01  -0.01  -0.01    -0.04  -0.02  -0.03
    12   1     0.00   0.00   0.00    -0.02   0.09   0.02    -0.12   0.45   0.11
    13   8     0.00   0.00   0.00    -0.06   0.00  -0.04    -0.35   0.01  -0.21
    14   1     0.00   0.01   0.01    -0.01   0.04   0.01     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.02   0.00   0.01    -0.37  -0.02  -0.10     0.07   0.00   0.02
    17   1    -0.21   0.40   0.46    -0.14   0.10   0.17     0.04  -0.03  -0.05
    18   1     0.02   0.00   0.00     0.02   0.01   0.03     0.00   0.00   0.00
    19   1    -0.01   0.01  -0.01    -0.01  -0.01  -0.03     0.00   0.00   0.01
    20   6    -0.03   0.00   0.00     0.64   0.04   0.18    -0.11  -0.01  -0.03
    21   1    -0.10  -0.43   0.61    -0.03  -0.12   0.17    -0.02   0.03  -0.06
    22   7     0.03   0.01  -0.06     0.01   0.00  -0.01     0.00   0.00   0.00
    23   6    -0.01  -0.01  -0.02    -0.05   0.01  -0.06     0.01   0.00   0.01
    24   1     0.01   0.01  -0.02    -0.16  -0.20   0.44     0.03   0.03  -0.07
    25   8     0.00   0.00   0.00    -0.05   0.00  -0.03     0.01   0.00   0.00
    26   1     0.04   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
    29   1     0.02  -0.02   0.01     0.01   0.00   0.00     0.10  -0.01   0.02
    30   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.08  -0.09  -0.10
    31  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00  -0.02   0.01     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
                     79                     80                     81
                      A                      A                      A
 Frequencies --   3127.6923              3134.8157              3147.6816
 Red. masses --      1.0371                 1.0350                 1.0843
 Frc consts  --      5.9776                 5.9926                 6.3296
 IR Inten    --     14.2814                11.8250                 5.1751
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.04   0.02  -0.02     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.19  -0.20   0.49     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.25  -0.46  -0.34     0.00   0.00   0.00
     6   1     0.00   0.00   0.00    -0.38   0.37   0.09     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.13  -0.19   0.42     0.00   0.00   0.00     0.01  -0.01   0.04
    15   6    -0.04  -0.03  -0.01     0.00   0.00   0.00    -0.01   0.01   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1    -0.20   0.51   0.09     0.00   0.00   0.00     0.04  -0.09  -0.01
    19   1     0.54   0.02  -0.40     0.00   0.00   0.00     0.07   0.00  -0.05
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.02  -0.01
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.07  -0.01
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.01  -0.02   0.00     0.00   0.00   0.00    -0.38   0.90   0.16
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     82                     83                     84
                      A                      A                      A
 Frequencies --   3154.1070              3197.3612              3211.2951
 Red. masses --      1.0863                 1.1014                 1.1039
 Frc consts  --      6.3670                 6.6339                 6.7074
 IR Inten    --     13.4323                23.5588                14.7491
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.03   0.03  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.01   0.00   0.01     0.00   0.00   0.00     0.01  -0.07  -0.06
     4   1    -0.03   0.03  -0.08     0.00   0.00   0.00     0.07  -0.09   0.19
     5   1    -0.03  -0.05  -0.03     0.00   0.00   0.00     0.30   0.54   0.39
     6   1    -0.03   0.04   0.01     0.00   0.00   0.00    -0.45   0.43   0.10
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.34  -0.31   0.88     0.00   0.00   0.00     0.01  -0.01   0.04
     9   1     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.17   0.23  -0.49     0.00   0.00   0.00
    15   6     0.00   0.00   0.00    -0.05   0.01   0.08     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.13  -0.38  -0.05     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.58   0.03  -0.41     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.03  -0.07  -0.01     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     85                     86                     87
                      A                      A                      A
 Frequencies --   3216.2388              3223.1865              3465.6544
 Red. masses --      1.1051                 1.1051                 1.0677
 Frc consts  --      6.7350                 6.7641                 7.5554
 IR Inten    --      7.3293                 7.7349               382.3830
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.06   0.04  -0.06     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.25  -0.28   0.69     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.08   0.18   0.12     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.39  -0.38  -0.10     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.04  -0.04   0.11     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.18   0.26  -0.59     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.04  -0.08   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.13   0.10
    18   1    -0.24   0.66   0.12     0.00   0.00   0.00     0.00   0.00   0.00
    19   1    -0.09  -0.02   0.07     0.00   0.00   0.00    -0.01   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.15   0.83   0.51
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.05  -0.04
    23   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1    -0.04   0.10   0.02     0.00   0.00   0.00    -0.01   0.02   0.01
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.01
    30   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.00  -0.01
    31  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     88                     89                     90
                      A                      A                      A
 Frequencies --   3605.5178              3670.2566              3670.4438
 Red. masses --      1.0529                 1.0807                 1.0922
 Frc consts  --      8.0646                 8.5770                 8.6698
 IR Inten    --     43.5483                55.4308                94.7841
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.01  -0.03  -0.05     0.01   0.02  -0.01    -0.04  -0.05   0.04
     8   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00  -0.01
     9   1    -0.32  -0.12   0.69    -0.07  -0.02   0.16     0.24   0.08  -0.55
    10   1     0.26   0.58  -0.02    -0.09  -0.19   0.00     0.30   0.68   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.17   0.70  -0.61    -0.05   0.20  -0.18
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00    -0.01   0.11   0.09     0.00   0.03   0.02
    22   7     0.00   0.00   0.00     0.01  -0.06   0.04     0.00  -0.02   0.01
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    31  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     91                     92                     93
                      A                      A                      A
 Frequencies --   3877.6168              3935.0988              3937.0696
 Red. masses --      1.0538                 1.0671                 1.0668
 Frc consts  --      9.3351                 9.7355                 9.7426
 IR Inten    --    377.2587               218.2838               227.9710
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00    -0.05   0.00  -0.04     0.00   0.00   0.00
    12   1     0.03   0.00   0.02     0.82   0.03   0.57    -0.03   0.00  -0.02
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1    -0.01   0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.04   0.00   0.01     0.94   0.05   0.32
    25   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.00  -0.02
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8    -0.05   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.02  -0.12  -0.29     0.00   0.01   0.02     0.00   0.00   0.00
    30   1     0.83   0.00   0.46    -0.02   0.00  -0.01     0.00   0.00   0.00
    31  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.02
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.02  -0.01
                     94                     95                     96
                      A                      A                      A
 Frequencies --   3946.2744              4028.1058              4036.0513
 Red. masses --      1.0452                 1.0752                 1.0835
 Frc consts  --      9.5898                10.2786                10.3991
 IR Inten    --     71.3955               205.7319               189.1165
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.01   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.02   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.01   0.04   0.02     0.00   0.00   0.00     0.02   0.03  -0.06
    28   8     0.00   0.00   0.00    -0.01  -0.02  -0.06     0.00   0.00   0.00
    29   1     0.00   0.00   0.00    -0.13   0.37   0.87     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.27  -0.01   0.12     0.00   0.00   0.00
    31  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.08  -0.13  -0.67     0.00   0.00   0.00    -0.07   0.17   0.70
    34   1    -0.22  -0.58   0.36     0.00   0.00   0.00    -0.21  -0.57   0.32

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  7 and mass  14.00307
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  8 and mass  15.99491
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  8 and mass  15.99491
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  6 and mass  12.00000
 Atom    16 has atomic number  8 and mass  15.99491
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  7 and mass  14.00307
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  8 and mass  15.99491
 Atom    26 has atomic number  1 and mass   1.00783
 Atom    27 has atomic number  8 and mass  15.99491
 Atom    28 has atomic number  8 and mass  15.99491
 Atom    29 has atomic number  1 and mass   1.00783
 Atom    30 has atomic number  1 and mass   1.00783
 Atom    31 has atomic number 29 and mass  62.92960
 Atom    32 has atomic number 17 and mass  34.96885
 Atom    33 has atomic number  1 and mass   1.00783
 Atom    34 has atomic number  1 and mass   1.00783
 Molecular mass:   312.01494 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  3591.383186050.036826762.96462
           X            0.99952   0.00125   0.03103
           Y           -0.00461   0.99408   0.10859
           Z           -0.03071  -0.10868   0.99360
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02412     0.01432     0.01281
 Rotational constants (GHZ):           0.50252     0.29830     0.26686
 Zero-point vibrational energy     739087.5 (Joules/Mol)
                                  176.64616 (Kcal/Mol)
 Warning -- explicit consideration of  38 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     49.07    56.74    72.41    80.16    83.96
          (Kelvin)             92.09   114.83   139.28   158.63   163.77
                              170.40   186.19   196.14   224.88   237.61
                              255.17   262.32   293.63   296.89   320.68
                              327.29   352.67   360.64   366.99   404.07
                              438.86   455.31   462.52   541.09   571.46
                              581.12   653.52   732.80   750.01   779.39
                              793.82   796.10   812.58   916.15   928.93
                             1020.32  1061.14  1126.98  1143.24  1237.75
                             1241.01  1392.94  1411.09  1543.58  1553.71
                             1587.55  1640.42  1699.88  1710.37  1730.51
                             1776.26  1807.91  1818.77  1907.24  1917.76
                             1962.53  1979.06  2047.76  2064.45  2110.78
                             2126.66  2143.99  2145.76  2212.02  2222.58
                             2233.74  2236.07  2391.29  2399.02  2456.40
                             2482.23  2611.61  2665.08  4500.05  4510.30
                             4528.81  4538.05  4600.28  4620.33  4627.44
                             4637.44  4986.30  5187.53  5280.67  5280.94
                             5579.02  5661.72  5664.56  5677.80  5795.54
                             5806.97
 
 Zero-point correction=                           0.281504 (Hartree/Particle)
 Thermal correction to Energy=                    0.305560
 Thermal correction to Enthalpy=                  0.306504
 Thermal correction to Gibbs Free Energy=         0.226482
 Sum of electronic and zero-point Energies=          -2900.495430
 Sum of electronic and thermal Energies=             -2900.471374
 Sum of electronic and thermal Enthalpies=           -2900.470429
 Sum of electronic and thermal Free Energies=        -2900.550451
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  191.742             81.357            168.421
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.110
 Rotational               0.889              2.981             33.352
 Vibrational            189.965             75.395             90.582
 Vibration     1          0.594              1.983              5.575
 Vibration     2          0.594              1.981              5.287
 Vibration     3          0.595              1.977              4.805
 Vibration     4          0.596              1.975              4.604
 Vibration     5          0.596              1.974              4.512
 Vibration     6          0.597              1.971              4.330
 Vibration     7          0.600              1.963              3.895
 Vibration     8          0.603              1.951              3.518
 Vibration     9          0.606              1.941              3.264
 Vibration    10          0.607              1.938              3.203
 Vibration    11          0.609              1.934              3.126
 Vibration    12          0.612              1.924              2.955
 Vibration    13          0.614              1.917              2.855
 Vibration    14          0.620              1.896              2.594
 Vibration    15          0.624              1.885              2.490
 Vibration    16          0.628              1.870              2.356
 Vibration    17          0.630              1.864              2.305
 Vibration    18          0.640              1.834              2.096
 Vibration    19          0.641              1.831              2.076
 Vibration    20          0.649              1.806              1.936
 Vibration    21          0.651              1.799              1.899
 Vibration    22          0.660              1.771              1.765
 Vibration    23          0.663              1.762              1.726
 Vibration    24          0.665              1.754              1.695
 Vibration    25          0.681              1.709              1.529
 Vibration    26          0.696              1.664              1.389
 Vibration    27          0.703              1.642              1.328
 Vibration    28          0.707              1.632              1.303
 Vibration    29          0.747              1.521              1.055
 Vibration    30          0.764              1.476              0.973
 Vibration    31          0.769              1.462              0.948
 Vibration    32          0.813              1.352              0.783
 Vibration    33          0.864              1.229              0.635
 Vibration    34          0.876              1.203              0.607
 Vibration    35          0.897              1.158              0.562
 Vibration    36          0.907              1.136              0.541
 Vibration    37          0.909              1.132              0.537
 Vibration    38          0.921              1.107              0.514
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.669214-104       -104.174435       -239.870501
 Total V=0       0.203209D+26         25.307943         58.273692
 Vib (Bot)       0.355953-119       -119.448608       -275.040584
 Vib (Bot)    1  0.606919D+01          0.783130          1.803225
 Vib (Bot)    2  0.524716D+01          0.719924          1.657687
 Vib (Bot)    3  0.410767D+01          0.613596          1.412856
 Vib (Bot)    4  0.370823D+01          0.569166          1.310553
 Vib (Bot)    5  0.353919D+01          0.548904          1.263897
 Vib (Bot)    6  0.322487D+01          0.508513          1.170893
 Vib (Bot)    7  0.258043D+01          0.411692          0.947957
 Vib (Bot)    8  0.212134D+01          0.326610          0.752048
 Vib (Bot)    9  0.185751D+01          0.268931          0.619237
 Vib (Bot)   10  0.179788D+01          0.254761          0.586608
 Vib (Bot)   11  0.172611D+01          0.237068          0.545869
 Vib (Bot)   12  0.157558D+01          0.197441          0.454625
 Vib (Bot)   13  0.149300D+01          0.174059          0.400785
 Vib (Bot)   14  0.129493D+01          0.112246          0.258457
 Vib (Bot)   15  0.122219D+01          0.087138          0.200642
 Vib (Bot)   16  0.113351D+01          0.054425          0.125318
 Vib (Bot)   17  0.110075D+01          0.041688          0.095990
 Vib (Bot)   18  0.975480D+00         -0.010782         -0.024826
 Vib (Bot)   19  0.963921D+00         -0.015958         -0.036746
 Vib (Bot)   20  0.886402D+00         -0.052369         -0.120585
 Vib (Bot)   21  0.866790D+00         -0.062086         -0.142958
 Vib (Bot)   22  0.798067D+00         -0.097961         -0.225563
 Vib (Bot)   23  0.778386D+00         -0.108805         -0.250532
 Vib (Bot)   24  0.763302D+00         -0.117304         -0.270102
 Vib (Bot)   25  0.684284D+00         -0.164764         -0.379383
 Vib (Bot)   26  0.621715D+00         -0.206409         -0.475274
 Vib (Bot)   27  0.595269D+00         -0.225287         -0.518742
 Vib (Bot)   28  0.584243D+00         -0.233407         -0.537438
 Vib (Bot)   29  0.482084D+00         -0.316878         -0.729637
 Vib (Bot)   30  0.449673D+00         -0.347103         -0.799234
 Vib (Bot)   31  0.440028D+00         -0.356520         -0.820918
 Vib (Bot)   32  0.376248D+00         -0.424526         -0.977508
 Vib (Bot)   33  0.320012D+00         -0.494834         -1.139398
 Vib (Bot)   34  0.309280D+00         -0.509648         -1.173507
 Vib (Bot)   35  0.292006D+00         -0.534608         -1.230981
 Vib (Bot)   36  0.283963D+00         -0.546738         -1.258911
 Vib (Bot)   37  0.282719D+00         -0.548646         -1.263303
 Vib (Bot)   38  0.273912D+00         -0.562388         -1.294947
 Vib (V=0)       0.108086D+11         10.033770         23.103609
 Vib (V=0)    1  0.658975D+01          0.818869          1.885515
 Vib (V=0)    2  0.577093D+01          0.761246          1.752833
 Vib (V=0)    3  0.463799D+01          0.666330          1.534281
 Vib (V=0)    4  0.424178D+01          0.627548          1.444984
 Vib (V=0)    5  0.407433D+01          0.610056          1.404707
 Vib (V=0)    6  0.376340D+01          0.575581          1.325324
 Vib (V=0)    7  0.312843D+01          0.495326          1.140530
 Vib (V=0)    8  0.267947D+01          0.428049          0.985618
 Vib (V=0)    9  0.242363D+01          0.384466          0.885265
 Vib (V=0)   10  0.236611D+01          0.374035          0.861248
 Vib (V=0)   11  0.229707D+01          0.361173          0.831633
 Vib (V=0)   12  0.215302D+01          0.333047          0.766869
 Vib (V=0)   13  0.207450D+01          0.316912          0.729718
 Vib (V=0)   14  0.188811D+01          0.276027          0.635575
 Vib (V=0)   15  0.182051D+01          0.260193          0.599116
 Vib (V=0)   16  0.173889D+01          0.240272          0.553246
 Vib (V=0)   17  0.170899D+01          0.232738          0.535900
 Vib (V=0)   18  0.159616D+01          0.203076          0.467599
 Vib (V=0)   19  0.158588D+01          0.200271          0.461142
 Vib (V=0)   20  0.151770D+01          0.181185          0.417195
 Vib (V=0)   21  0.150066D+01          0.176283          0.405907
 Vib (V=0)   22  0.144176D+01          0.158893          0.365864
 Vib (V=0)   23  0.142514D+01          0.153858          0.354271
 Vib (V=0)   24  0.141249D+01          0.149984          0.345351
 Vib (V=0)   25  0.134749D+01          0.129526          0.298246
 Vib (V=0)   26  0.129783D+01          0.113217          0.260692
 Vib (V=0)   27  0.127740D+01          0.106326          0.244824
 Vib (V=0)   28  0.126899D+01          0.103457          0.238218
 Vib (V=0)   29  0.119455D+01          0.077206          0.177773
 Vib (V=0)   30  0.117246D+01          0.069099          0.159106
 Vib (V=0)   31  0.116605D+01          0.066718          0.153623
 Vib (V=0)   32  0.112575D+01          0.051442          0.118449
 Vib (V=0)   33  0.109364D+01          0.038874          0.089511
 Vib (V=0)   34  0.108792D+01          0.036598          0.084271
 Vib (V=0)   35  0.107902D+01          0.033031          0.076056
 Vib (V=0)   36  0.107501D+01          0.031412          0.072329
 Vib (V=0)   37  0.107440D+01          0.031164          0.071758
 Vib (V=0)   38  0.107011D+01          0.029429          0.067764
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.216630D+09          8.335718         19.193701
 Rotational      0.433935D+07          6.637425         15.283236
 
                                                    Alanine_RS_Trans_Neu_CuCl_H2O
                                                             IR Spectrum
 
     443333     33 3   3   33333333                   111111111111111111111111111111                                                 
     009998     66 6   4   22211111                   8877665555444444333322221111009988777766555555443333322222222111111111         
     324337     77 0   6   21195432                   512066554399763276326530884087866698304365542050972108554220087653211198655533 
     686758     00 6   6   36174858                   255772435710875364364753910303183053896753221944761651515736427566984070486094 
 
     XXXXXX     XX X   X   XXXXXXXX                   XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX 
     XXXXXX     X      X                              XX XXX        XXXXX XXXXXXX           X X X  X X  X  X X     XXXX              
     XX XXX            X                              XX  X         X  X  X   XX              X X  X    X  X X                       
     XX XXX            X                              XX            X  X       X                X  X         X                       
      X XXX            X                              XX            X  X       X                   X         X                       
          X            X                              XX            X  X                                     X                       
          X            X                              XX            X  X                                                             
          X            X                              XX               X                                                             
                                                      XX               X                                                             
                                                      XX               X                                                             
                                                       X               X                                                             
                                                       X                                                                             
                                                       X                                                                             
                                                       X                                                                             
                                                       X                                                                             
                                                       X                                                                             
                                                       X                                                                             
                                                       X                                                                             
                                                       X                                                                             
                                                       X                                                                             
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000957   -0.000002801   -0.000005455
      2        6          -0.000000354   -0.000006140   -0.000001667
      3        6          -0.000000159   -0.000004711    0.000000699
      4        1          -0.000000203   -0.000000063    0.000001754
      5        1          -0.000001392   -0.000006746    0.000003721
      6        1           0.000000557   -0.000004959   -0.000002369
      7        7          -0.000001487   -0.000005769    0.000002284
      8        1          -0.000000984   -0.000010995   -0.000003155
      9        1          -0.000001838   -0.000010761    0.000002064
     10        1          -0.000001835   -0.000006754    0.000006321
     11        8           0.000001751   -0.000003016   -0.000010830
     12        1           0.000002467   -0.000004313   -0.000013222
     13        8           0.000001616    0.000000975   -0.000005579
     14        1           0.000000733    0.000010641    0.000000726
     15        6           0.000000960    0.000006589   -0.000000456
     16        8          -0.000000368   -0.000005126    0.000000250
     17        1          -0.000000387    0.000009206    0.000005182
     18        1           0.000001777    0.000007118   -0.000005522
     19        1           0.000000532    0.000005247   -0.000000704
     20        6          -0.000000630   -0.000001929   -0.000000006
     21        1           0.000000875    0.000007190   -0.000000951
     22        7          -0.000000070    0.000004586    0.000002375
     23        6           0.000000001    0.000002948    0.000002902
     24        1           0.000000370   -0.000003482   -0.000002663
     25        8           0.000000013   -0.000005747   -0.000002072
     26        1          -0.000001566    0.000001967    0.000006031
     27        8          -0.000002682   -0.000002123    0.000012047
     28        8           0.000003455    0.000010763   -0.000008902
     29        1           0.000003002    0.000012764   -0.000009950
     30        1           0.000002322    0.000006410   -0.000009495
     31       29          -0.000000603    0.000000395    0.000002541
     32       17          -0.000000799    0.000006254    0.000007546
     33        1          -0.000002983   -0.000006390    0.000011955
     34        1          -0.000003050   -0.000001226    0.000014600
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000014600 RMS     0.000005283
 Red2BG is reusing G-inverse.
 Leave Link  716 at Thu May 20 11:46:44 2021, MaxMem=  4294967296 cpu:        13.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l9999.exe)
 1\1\GINC-COMP-BC-0250\Freq\UBHandHLYP\6-311++G(d,p)\C6H18Cl1Cu1N2O6(1+
 ,2)\ACF6\20-May-2021\0\\#P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFine
 ) CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Alanine_RS_Tra
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 .0301948,0.3363508,0.4973098,-0.110009,-0.1673576,-0.1384973,0.4458372
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 893,0.0443919,0.3245235,-0.0004844,0.0167952,-0.0320464,0.3843692\Pola
 r=197.3351271,-4.6579087,163.8030389,-4.4962329,-6.6875992,167.6963043
 \PG=C01 [X(C6H18Cl1Cu1N2O6)]\NImag=0\\0.85981963,0.08590762,0.60415882
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 IT MATTERS NOT HOW DEEP YOU PLOW,
 BUT HOW LONG YOU STAY IN THE FURROW.
 Job cpu time:       9 days  7 hours 32 minutes 51.9 seconds.
 File lengths (MBytes):  RWF=   2057 Int=      0 D2E=      0 Chk=     44 Scr=      2
 Normal termination of Gaussian 09 at Thu May 20 11:46:44 2021.
